(2S)-2-[(2S,3R,4R)-5-acetyl-3,4-dibenzoyl-3,4,5-trihydroxyoxolan-2-yl]-2,3-dihydroxy-1-phenylpropan-1-one

C29H26O10 — CID 54360522

IUPAC(2S)-2-[(2S,3R,4R)-5-acetyl-3,4-dibenzoyl-3,4,5-trihydroxyoxolan-2-yl]-2,3-dihydroxy-1-phenylpropan-1-one
SMILESCC(=O)C1(O)O[C@@H]([C@@](O)(CO)C(=O)c2ccccc2)[C@](O)(C(=O)c2ccccc2)[C@@]1(O)C(=O)c1ccccc1
InChIInChI=1S/C29H26O10/c1-18(31)29(38)28(37,24(34)21-15-9-4-10-16-21)27(36,23(33)20-13-7-3-8-14-20)25(39-29)26(35,17-30)22(32)19-11-5-2-6-12-19/h2-16,25,30,35-38H,17H2,1H3/t25-,26+,27+,28-,29?/m0/s1
InChIKeyUMDXHKRSHRVTAL-VOTWOKPGSA-N
MW534.52 g/mol
LogP0.50
Rot. Bonds9

About (2S)-2-[(2S,3R,4R)-5-acetyl-3,4-dibenzoyl-3,4,5-trihydroxyoxolan-2-yl]-2,3-dihydroxy-1-phenylpropan-1-one

(2S)-2-[(2S,3R,4R)-5-acetyl-3,4-dibenzoyl-3,4,5-trihydroxyoxolan-2-yl]-2,3-dihydroxy-1-phenylpropan-1-one (PubChem CID 54360522) has the molecular formula C29H26O10 and a molecular weight of 534.52 g/mol. Its IUPAC name is (2S)-2-[(2S,3R,4R)-5-acetyl-3,4-dibenzoyl-3,4,5-trihydroxyoxolan-2-yl]-2,3-dihydroxy-1-phenylpropan-1-one.

Molecular Properties

Compound Name(2S)-2-[(2S,3R,4R)-5-acetyl-3,4-dibenzoyl-3,4,5-trihydroxyoxolan-2-yl]-2,3-dihydroxy-1-phenylpropan-1-one
PubChem CID54360522
Molecular FormulaC29H26O10
Molecular Weight534.52 g/mol
Exact Mass534.15
IUPAC Name(2S)-2-[(2S,3R,4R)-5-acetyl-3,4-dibenzoyl-3,4,5-trihydroxyoxolan-2-yl]-2,3-dihydroxy-1-phenylpropan-1-one
SMILESCC(=O)C1(O)O[C@@H]([C@@](O)(CO)C(=O)c2ccccc2)[C@](O)(C(=O)c2ccccc2)[C@@]1(O)C(=O)c1ccccc1
InChIInChI=1S/C29H26O10/c1-18(31)29(38)28(37,24(34)21-15-9-4-10-16-21)27(36,23(33)20-13-7-3-8-14-20)25(39-29)26(35,17-30)22(32)19-11-5-2-6-12-19/h2-16,25,30,35-38H,17H2,1H3/t25-,26+,27+,28-,29?/m0/s1
InChIKeyUMDXHKRSHRVTAL-VOTWOKPGSA-N
XLogP0.50
TPSA178.66 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.52
LogP ≤ 50.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Related Compounds

[(2R,3R,4S,5S)-4,5-dibenzoyl-3,4,5-trihydroxy-2-(hydroxymethyl)oxolan-3-yl]-phenylmethanone
CID 164897096
(2R)-2-[(2S,3R,4S)-3-benzoyl-3,4,5-trihydroxy-4,5-bis(2-phenoxyacetyl)oxolan-2-yl]-2,4-dihydroxy-1,4-diphenylbutane-1,3-dione
CID 90912085
phenyl-[(1S,2R,4S,5R)-2,3,4,5-tetrabenzoyl-1,2,3,4,5,6-hexahydroxycyclohexyl]methanone
CID 22848822
1-[(1R,2S,3R,4R,5S,6R)-2,5-dibenzoyl-1,2,3,4,5,6-hexahydroxycyclohexyl]ethanone
CID 57014626
2-[(2S,3R,4S,5R)-4,5-diacetyl-4,5-dihydroxy-3-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone
CID 70004536
2-[(2R,3R,4S)-3,4-dibenzoyl-5-bromo-3,4,5-trihydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone
CID 154221957
2-ethyl-2-hydroxy-1-phenylbutane-1,3-dione
CID 174851093
2-hydroxy-1-phenyl-2-[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyl-6-bromo-3,4,5,6-tetrahydroxyoxan-2-yl]ethanone
CID 66757960
[(3R,4R,5S)-2,4-dibenzoyl-2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-phenylmethanone
CID 54260233
[(1S,2R,3S,4S,5S,6R)-3,4-dibenzoyl-1,2,3,4,5,6-hexahydroxycyclohexyl]-phenylmethanone
CID 91441037
2,2-difluoro-1-phenylbutane-1,3-dione
CID 14793037
2,2-dihydroxy-1-phenylbutan-1-one
CID 57064047

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S,3R,4R)-5-acetyl-3,4-dibenzoyl-3,4,5-trihydroxyoxolan-2-yl]-2,3-dihydroxy-1-phenylpropan-1-one?
The IUPAC name of (2S)-2-[(2S,3R,4R)-5-acetyl-3,4-dibenzoyl-3,4,5-trihydroxyoxolan-2-yl]-2,3-dihydroxy-1-phenylpropan-1-one (CID 54360522) is (2S)-2-[(2S,3R,4R)-5-acetyl-3,4-dibenzoyl-3,4,5-trihydroxyoxolan-2-yl]-2,3-dihydroxy-1-phenylpropan-1-one.
What is the SMILES notation for (2S)-2-[(2S,3R,4R)-5-acetyl-3,4-dibenzoyl-3,4,5-trihydroxyoxolan-2-yl]-2,3-dihydroxy-1-phenylpropan-1-one?
The canonical SMILES for (2S)-2-[(2S,3R,4R)-5-acetyl-3,4-dibenzoyl-3,4,5-trihydroxyoxolan-2-yl]-2,3-dihydroxy-1-phenylpropan-1-one is CC(=O)C1(O)O[C@@H]([C@@](O)(CO)C(=O)c2ccccc2)[C@](O)(C(=O)c2ccccc2)[C@@]1(O)C(=O)c1ccccc1.
What is the InChIKey of (2S)-2-[(2S,3R,4R)-5-acetyl-3,4-dibenzoyl-3,4,5-trihydroxyoxolan-2-yl]-2,3-dihydroxy-1-phenylpropan-1-one?
The InChIKey is UMDXHKRSHRVTAL-VOTWOKPGSA-N. The full InChI is InChI=1S/C29H26O10/c1-18(31)29(38)28(37,24(34)21-15-9-4-10-16-21)27(36,23(33)20-13-7-3-8-14-20)25(39-29)26(35,17-30)22(32)19-11-5-2-6-12-19/h2-16,25,30,35-38H,17H2,1H3/t25-,26+,27+,28-,29?/m0/s1.
What are the key properties of (2S)-2-[(2S,3R,4R)-5-acetyl-3,4-dibenzoyl-3,4,5-trihydroxyoxolan-2-yl]-2,3-dihydroxy-1-phenylpropan-1-one?
(2S)-2-[(2S,3R,4R)-5-acetyl-3,4-dibenzoyl-3,4,5-trihydroxyoxolan-2-yl]-2,3-dihydroxy-1-phenylpropan-1-one has a molecular weight of 534.52 g/mol, XLogP of 0.50, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S,3R,4R)-5-acetyl-3,4-dibenzoyl-3,4,5-trihydroxyoxolan-2-yl]-2,3-dihydroxy-1-phenylpropan-1-one is sourced from PubChem (CID 54360522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).