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Systematic Name, Synonym, Trade Name, Registry Number, SMILES, InChI or CSID

Systematic names 1,2-dihydroxybenzene
Synonyms AIBN
Trade names Aspirin
Registry numbers 7732-18-5
SMILES O=C(OCC)C
InChl InChI=1/CH4/h1H4
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Isotopically Labeled
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Found 5 results

Search term: C45H84NO9P (Found by molecular formula)
IDStructureMolecular FormulaMolecular Weight# of Data Sources# of References# of PubMed# of RSC
34999809

Double-bond stereo

1 of 1 defined stereocentres - 1/1 defined
InChI=1/C45H84NO9P/c1-4-7-10-12-14-16-18-20-21-23-25-27-29-31-34-37-45(49)55-42(41-54-56(50,51)53-39-38-46-43(47)35-32-9-6-3)40-52-44(48)36-33-30-28-26-24-22-19-17-15-13-11-8-5-2/h14,16,20-21,42H,4-13,15,17-19,22-41H2,1-3H3,(H,46,47)(H,50,51)/b16-14-,21-20-/t42-/m1/s1
C45H84NO9P814.12353400
117218161

Double-bond stereo

1 of 2 defined stereocentres - 1/2 defined
InChI=1/C45H84NO9P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-36-44(48)52-40-43(41-54-56(50,51)53-39-38-46)55-45(49)37-33-35-42(47)34-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h21,23,27,29,31,34,42-43,47H,3-20,22,24-26,28,30,32-33,35-41,46H2,1-2H3,(H,50,51)/b23-21+,29-27+,34-31+/t42?,43-/m1/s1
C45H84NO9P814.12351100
117218162

Double-bond stereo

1 of 2 defined stereocentres - 1/2 defined
InChI=1/C45H84NO9P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-36-45(49)55-43(41-54-56(50,51)53-39-38-46)40-52-44(48)37-33-35-42(47)34-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h21,23,27,29,31,34,42-43,47H,3-20,22,24-26,28,30,32-33,35-41,46H2,1-2H3,(H,50,51)/b23-21+,29-27+,34-31+/t42?,43-/m1/s1
C45H84NO9P814.12351100
24608493

Double-bond stereo

0 of 2 defined stereocentres - 0/2 defined
InChI=1/C45H84NO9P/c1-4-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-37-45(49)55-42(39-53-56(50,51)54-40-43(46)41(3)47)38-52-44(48)36-34-32-30-28-26-24-22-19-17-15-13-11-9-7-5-2/h25,27,31,33,42-43H,4-24,26,28-30,32,34-40,46H2,1-3H3,(H,50,51)/b27-25-,33-31-
C45H84NO9P814.12351200
24608498

Double-bond stereo

0 of 2 defined stereocentres - 0/2 defined
InChI=1/C45H84NO9P/c1-4-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-37-45(49)55-42(39-53-56(50,51)54-40-43(46)41(3)47)38-52-44(48)36-34-32-30-28-26-24-22-19-17-15-13-11-9-7-5-2/h30-33,42-43H,4-29,34-40,46H2,1-3H3,(H,50,51)/b32-30-,33-31-
C45H84NO9P814.12351300

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