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

C26H22O7 — CID 54260233

IUPAC[(3R,4R,5S)-2,4-dibenzoyl-2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@@H]1C(O)(C(=O)c2ccccc2)O[C@@H](CO)[C@@]1(O)C(=O)c1ccccc1
InChIInChI=1S/C26H22O7/c27-16-20-25(31,23(29)18-12-6-2-7-13-18)22(21(28)17-10-4-1-5-11-17)26(32,33-20)24(30)19-14-8-3-9-15-19/h1-15,20,22,27,31-32H,16H2/t20-,22-,25-,26?/m0/s1
InChIKeyRCZLBGZHLXTLJE-HVTLYPLDSA-N
MW446.46 g/mol
LogP2.06
Rot. Bonds7

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

[(3R,4R,5S)-2,4-dibenzoyl-2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-phenylmethanone (PubChem CID 54260233) has the molecular formula C26H22O7 and a molecular weight of 446.46 g/mol. Its IUPAC name is [(3R,4R,5S)-2,4-dibenzoyl-2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3R,4R,5S)-2,4-dibenzoyl-2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-phenylmethanone
PubChem CID54260233
Molecular FormulaC26H22O7
Molecular Weight446.46 g/mol
Exact Mass446.14
IUPAC Name[(3R,4R,5S)-2,4-dibenzoyl-2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@@H]1C(O)(C(=O)c2ccccc2)O[C@@H](CO)[C@@]1(O)C(=O)c1ccccc1
InChIInChI=1S/C26H22O7/c27-16-20-25(31,23(29)18-12-6-2-7-13-18)22(21(28)17-10-4-1-5-11-17)26(32,33-20)24(30)19-14-8-3-9-15-19/h1-15,20,22,27,31-32H,16H2/t20-,22-,25-,26?/m0/s1
InChIKeyRCZLBGZHLXTLJE-HVTLYPLDSA-N
XLogP2.06
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S)-2,4-dibenzoyl-2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-phenylmethanone?
The IUPAC name of [(3R,4R,5S)-2,4-dibenzoyl-2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-phenylmethanone (CID 54260233) is [(3R,4R,5S)-2,4-dibenzoyl-2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-phenylmethanone.
What is the SMILES notation for [(3R,4R,5S)-2,4-dibenzoyl-2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-phenylmethanone?
The canonical SMILES for [(3R,4R,5S)-2,4-dibenzoyl-2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-phenylmethanone is O=C(c1ccccc1)[C@@H]1C(O)(C(=O)c2ccccc2)O[C@@H](CO)[C@@]1(O)C(=O)c1ccccc1.
What is the InChIKey of [(3R,4R,5S)-2,4-dibenzoyl-2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-phenylmethanone?
The InChIKey is RCZLBGZHLXTLJE-HVTLYPLDSA-N. The full InChI is InChI=1S/C26H22O7/c27-16-20-25(31,23(29)18-12-6-2-7-13-18)22(21(28)17-10-4-1-5-11-17)26(32,33-20)24(30)19-14-8-3-9-15-19/h1-15,20,22,27,31-32H,16H2/t20-,22-,25-,26?/m0/s1.
What are the key properties of [(3R,4R,5S)-2,4-dibenzoyl-2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-phenylmethanone?
[(3R,4R,5S)-2,4-dibenzoyl-2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-phenylmethanone has a molecular weight of 446.46 g/mol, XLogP of 2.06, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5S)-2,4-dibenzoyl-2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-phenylmethanone is sourced from PubChem (CID 54260233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).