[(2R,3R,4S,5S)-4,5-dibenzoyl-3,4,5-trihydroxy-2-(hydroxymethyl)oxolan-3-yl]-phenylmethanone

C26H22O8 — CID 164897096

IUPAC[(2R,3R,4S,5S)-4,5-dibenzoyl-3,4,5-trihydroxy-2-(hydroxymethyl)oxolan-3-yl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@@]1(O)[C@@](O)(C(=O)c2ccccc2)[C@@H](CO)O[C@]1(O)C(=O)c1ccccc1
InChIInChI=1S/C26H22O8/c27-16-20-24(31,21(28)17-10-4-1-5-11-17)25(32,22(29)18-12-6-2-7-13-18)26(33,34-20)23(30)19-14-8-3-9-15-19/h1-15,20,27,31-33H,16H2/t20-,24+,25-,26-/m1/s1
InChIKeyHFVMNZDMNDCPSZ-JFWNMISASA-N
MW462.45 g/mol
LogP1.18
Rot. Bonds7

About [(2R,3R,4S,5S)-4,5-dibenzoyl-3,4,5-trihydroxy-2-(hydroxymethyl)oxolan-3-yl]-phenylmethanone

[(2R,3R,4S,5S)-4,5-dibenzoyl-3,4,5-trihydroxy-2-(hydroxymethyl)oxolan-3-yl]-phenylmethanone (PubChem CID 164897096) has the molecular formula C26H22O8 and a molecular weight of 462.45 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-4,5-dibenzoyl-3,4,5-trihydroxy-2-(hydroxymethyl)oxolan-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[(2R,3R,4S,5S)-4,5-dibenzoyl-3,4,5-trihydroxy-2-(hydroxymethyl)oxolan-3-yl]-phenylmethanone
PubChem CID164897096
Molecular FormulaC26H22O8
Molecular Weight462.45 g/mol
Exact Mass462.13
IUPAC Name[(2R,3R,4S,5S)-4,5-dibenzoyl-3,4,5-trihydroxy-2-(hydroxymethyl)oxolan-3-yl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@@]1(O)[C@@](O)(C(=O)c2ccccc2)[C@@H](CO)O[C@]1(O)C(=O)c1ccccc1
InChIInChI=1S/C26H22O8/c27-16-20-24(31,21(28)17-10-4-1-5-11-17)25(32,22(29)18-12-6-2-7-13-18)26(33,34-20)23(30)19-14-8-3-9-15-19/h1-15,20,27,31-33H,16H2/t20-,24+,25-,26-/m1/s1
InChIKeyHFVMNZDMNDCPSZ-JFWNMISASA-N
XLogP1.18
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.45
LogP ≤ 51.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

phenyl-[(2R,3S,4S,5S)-4,5,6-tribenzoyl-3,4,5,6-tetrahydroxy-2-(1H-indol-2-ylmethyl)oxan-3-yl]methanone
CID 139632290
phenyl-[(1S,2R,4S,5R)-2,3,4,5-tetrabenzoyl-1,2,3,4,5,6-hexahydroxycyclohexyl]methanone
CID 22848822
(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
[(3R,4R,5S)-2,4-dibenzoyl-2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-phenylmethanone
CID 54260233
[(2R,3R,4S,5R,6S)-4,5-dibenzoyl-3,4,5-trihydroxy-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-3-yl]-phenylmethanone
CID 69477950
[(2R,3S,4R,5R)-2,3-difluoro-2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-phenylmethanone
CID 141214433
2-[(2R,3R,4S)-3,4-dibenzoyl-5-bromo-3,4,5-trihydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone
CID 154221957
phenyl-[(3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-3-phenylmethoxyoxan-2-yl]methanone
CID 151034583
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
[(1S,2R,3S,4S,5S,6R)-3,4-dibenzoyl-1,2,3,4,5,6-hexahydroxycyclohexyl]-phenylmethanone
CID 91441037
trans-(3R,5R)-3,4,5-tribenzoyl-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid
CID 139898239
[(3S,4S,5S)-5-[(1S)-1,2-dihydroxyethyl]-2,3,4-trihydroxyoxolan-2-yl]-phenylmethanone
CID 143025956

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-4,5-dibenzoyl-3,4,5-trihydroxy-2-(hydroxymethyl)oxolan-3-yl]-phenylmethanone?
The IUPAC name of [(2R,3R,4S,5S)-4,5-dibenzoyl-3,4,5-trihydroxy-2-(hydroxymethyl)oxolan-3-yl]-phenylmethanone (CID 164897096) is [(2R,3R,4S,5S)-4,5-dibenzoyl-3,4,5-trihydroxy-2-(hydroxymethyl)oxolan-3-yl]-phenylmethanone.
What is the SMILES notation for [(2R,3R,4S,5S)-4,5-dibenzoyl-3,4,5-trihydroxy-2-(hydroxymethyl)oxolan-3-yl]-phenylmethanone?
The canonical SMILES for [(2R,3R,4S,5S)-4,5-dibenzoyl-3,4,5-trihydroxy-2-(hydroxymethyl)oxolan-3-yl]-phenylmethanone is O=C(c1ccccc1)[C@@]1(O)[C@@](O)(C(=O)c2ccccc2)[C@@H](CO)O[C@]1(O)C(=O)c1ccccc1.
What is the InChIKey of [(2R,3R,4S,5S)-4,5-dibenzoyl-3,4,5-trihydroxy-2-(hydroxymethyl)oxolan-3-yl]-phenylmethanone?
The InChIKey is HFVMNZDMNDCPSZ-JFWNMISASA-N. The full InChI is InChI=1S/C26H22O8/c27-16-20-24(31,21(28)17-10-4-1-5-11-17)25(32,22(29)18-12-6-2-7-13-18)26(33,34-20)23(30)19-14-8-3-9-15-19/h1-15,20,27,31-33H,16H2/t20-,24+,25-,26-/m1/s1.
What are the key properties of [(2R,3R,4S,5S)-4,5-dibenzoyl-3,4,5-trihydroxy-2-(hydroxymethyl)oxolan-3-yl]-phenylmethanone?
[(2R,3R,4S,5S)-4,5-dibenzoyl-3,4,5-trihydroxy-2-(hydroxymethyl)oxolan-3-yl]-phenylmethanone has a molecular weight of 462.45 g/mol, XLogP of 1.18, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S)-4,5-dibenzoyl-3,4,5-trihydroxy-2-(hydroxymethyl)oxolan-3-yl]-phenylmethanone is sourced from PubChem (CID 164897096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).