[(1S,2R,3S,4S,5S,6R)-3,4-dibenzoyl-1,2,3,4,5,6-hexahydroxycyclohexyl]-phenylmethanone

C27H24O9 — CID 91441037

IUPAC[(1S,2R,3S,4S,5S,6R)-3,4-dibenzoyl-1,2,3,4,5,6-hexahydroxycyclohexyl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@]1(O)[C@H](O)[C@H](O)[C@@](O)(C(=O)c2ccccc2)[C@](O)(C(=O)c2ccccc2)[C@@H]1O
InChIInChI=1S/C27H24O9/c28-19(16-10-4-1-5-11-16)25(34)22(31)23(32)26(35,20(29)17-12-6-2-7-13-17)27(36,24(25)33)21(30)18-14-8-3-9-15-18/h1-15,22-24,31-36H/t22-,23+,24-,25+,26+,27+/m1/s1
InChIKeyDYHZOEIIQXZTQW-ZPJGBUAPSA-N
MW492.48 g/mol
LogP-0.08
Rot. Bonds6

About [(1S,2R,3S,4S,5S,6R)-3,4-dibenzoyl-1,2,3,4,5,6-hexahydroxycyclohexyl]-phenylmethanone

[(1S,2R,3S,4S,5S,6R)-3,4-dibenzoyl-1,2,3,4,5,6-hexahydroxycyclohexyl]-phenylmethanone (PubChem CID 91441037) has the molecular formula C27H24O9 and a molecular weight of 492.48 g/mol. Its IUPAC name is [(1S,2R,3S,4S,5S,6R)-3,4-dibenzoyl-1,2,3,4,5,6-hexahydroxycyclohexyl]-phenylmethanone.

Molecular Properties

Compound Name[(1S,2R,3S,4S,5S,6R)-3,4-dibenzoyl-1,2,3,4,5,6-hexahydroxycyclohexyl]-phenylmethanone
PubChem CID91441037
Molecular FormulaC27H24O9
Molecular Weight492.48 g/mol
Exact Mass492.14
IUPAC Name[(1S,2R,3S,4S,5S,6R)-3,4-dibenzoyl-1,2,3,4,5,6-hexahydroxycyclohexyl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@]1(O)[C@H](O)[C@H](O)[C@@](O)(C(=O)c2ccccc2)[C@](O)(C(=O)c2ccccc2)[C@@H]1O
InChIInChI=1S/C27H24O9/c28-19(16-10-4-1-5-11-16)25(34)22(31)23(32)26(35,20(29)17-12-6-2-7-13-17)27(36,24(25)33)21(30)18-14-8-3-9-15-18/h1-15,22-24,31-36H/t22-,23+,24-,25+,26+,27+/m1/s1
InChIKeyDYHZOEIIQXZTQW-ZPJGBUAPSA-N
XLogP-0.08
TPSA172.59 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.48
LogP ≤ 5-0.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Related Compounds

1-[(1R,2S,3R,4R,5S,6R)-2,5-dibenzoyl-1,2,3,4,5,6-hexahydroxycyclohexyl]ethanone
CID 57014626
phenyl-[(1S,2R,4S,5R)-2,3,4,5-tetrabenzoyl-1,2,3,4,5,6-hexahydroxycyclohexyl]methanone
CID 22848822
(1-fluorocyclopropyl)-phenylmethanone
CID 18983537
1,2-diphenylethane-1,2-dione;iron
CID 70488368
[(2R,3R,4R,5S)-2-(1,2-dihydroxyethyl)-3,4,5-trihydroxyoxolan-3-yl]-phenylmethanone
CID 174840639
[(3R,4R,5S)-2,4-dibenzoyl-2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-phenylmethanone
CID 54260233
phenyl-[(3R,4S,5S,7S,8R,9R,10S,12S,13R,14R,18S,19S)-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl]methanone
CID 125035581
phenyl-[(3R,4R,5R,7S,8S,9S,10R,12R,13R,14S,18R,19S)-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl]methanone
CID 125035583
[(2R,3R,4S,5S)-4,5-dibenzoyl-3,4,5-trihydroxy-2-(hydroxymethyl)oxolan-3-yl]-phenylmethanone
CID 164897096
[(2R,3S,4R,5R)-2,3-difluoro-2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-phenylmethanone
CID 141214433
[(2R,3R,4R,5S)-2,4-dibenzoyl-3,4-dihydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl] hypofluorite
CID 174859945
(1-benzoyl-2-methylcyclopropyl)-phenylmethanone
CID 132510708

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4S,5S,6R)-3,4-dibenzoyl-1,2,3,4,5,6-hexahydroxycyclohexyl]-phenylmethanone?
The IUPAC name of [(1S,2R,3S,4S,5S,6R)-3,4-dibenzoyl-1,2,3,4,5,6-hexahydroxycyclohexyl]-phenylmethanone (CID 91441037) is [(1S,2R,3S,4S,5S,6R)-3,4-dibenzoyl-1,2,3,4,5,6-hexahydroxycyclohexyl]-phenylmethanone.
What is the SMILES notation for [(1S,2R,3S,4S,5S,6R)-3,4-dibenzoyl-1,2,3,4,5,6-hexahydroxycyclohexyl]-phenylmethanone?
The canonical SMILES for [(1S,2R,3S,4S,5S,6R)-3,4-dibenzoyl-1,2,3,4,5,6-hexahydroxycyclohexyl]-phenylmethanone is O=C(c1ccccc1)[C@]1(O)[C@H](O)[C@H](O)[C@@](O)(C(=O)c2ccccc2)[C@](O)(C(=O)c2ccccc2)[C@@H]1O.
What is the InChIKey of [(1S,2R,3S,4S,5S,6R)-3,4-dibenzoyl-1,2,3,4,5,6-hexahydroxycyclohexyl]-phenylmethanone?
The InChIKey is DYHZOEIIQXZTQW-ZPJGBUAPSA-N. The full InChI is InChI=1S/C27H24O9/c28-19(16-10-4-1-5-11-16)25(34)22(31)23(32)26(35,20(29)17-12-6-2-7-13-17)27(36,24(25)33)21(30)18-14-8-3-9-15-18/h1-15,22-24,31-36H/t22-,23+,24-,25+,26+,27+/m1/s1.
What are the key properties of [(1S,2R,3S,4S,5S,6R)-3,4-dibenzoyl-1,2,3,4,5,6-hexahydroxycyclohexyl]-phenylmethanone?
[(1S,2R,3S,4S,5S,6R)-3,4-dibenzoyl-1,2,3,4,5,6-hexahydroxycyclohexyl]-phenylmethanone has a molecular weight of 492.48 g/mol, XLogP of -0.08, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4S,5S,6R)-3,4-dibenzoyl-1,2,3,4,5,6-hexahydroxycyclohexyl]-phenylmethanone is sourced from PubChem (CID 91441037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).