[(2R,3R,4R,5S)-2-(1,2-dihydroxyethyl)-3,4,5-trihydroxyoxolan-3-yl]-phenylmethanone

C13H16O7 — CID 174840639

IUPAC[(2R,3R,4R,5S)-2-(1,2-dihydroxyethyl)-3,4,5-trihydroxyoxolan-3-yl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@]1(O)[C@@H](C(O)CO)O[C@H](O)[C@@H]1O
InChIInChI=1S/C13H16O7/c14-6-8(15)11-13(19,10(17)12(18)20-11)9(16)7-4-2-1-3-5-7/h1-5,8,10-12,14-15,17-19H,6H2/t8?,10-,11+,12-,13+/m0/s1
InChIKeyAOWQZGNEJHVYMR-FKQHRNAXSA-N
MW284.26 g/mol
LogP-1.97
Rot. Bonds4

About [(2R,3R,4R,5S)-2-(1,2-dihydroxyethyl)-3,4,5-trihydroxyoxolan-3-yl]-phenylmethanone

[(2R,3R,4R,5S)-2-(1,2-dihydroxyethyl)-3,4,5-trihydroxyoxolan-3-yl]-phenylmethanone (PubChem CID 174840639) has the molecular formula C13H16O7 and a molecular weight of 284.26 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-2-(1,2-dihydroxyethyl)-3,4,5-trihydroxyoxolan-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-2-(1,2-dihydroxyethyl)-3,4,5-trihydroxyoxolan-3-yl]-phenylmethanone
PubChem CID174840639
Molecular FormulaC13H16O7
Molecular Weight284.26 g/mol
Exact Mass284.09
IUPAC Name[(2R,3R,4R,5S)-2-(1,2-dihydroxyethyl)-3,4,5-trihydroxyoxolan-3-yl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@]1(O)[C@@H](C(O)CO)O[C@H](O)[C@@H]1O
InChIInChI=1S/C13H16O7/c14-6-8(15)11-13(19,10(17)12(18)20-11)9(16)7-4-2-1-3-5-7/h1-5,8,10-12,14-15,17-19H,6H2/t8?,10-,11+,12-,13+/m0/s1
InChIKeyAOWQZGNEJHVYMR-FKQHRNAXSA-N
XLogP-1.97
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 5-1.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

[(3S,4S,5S)-5-[(1S)-1,2-dihydroxyethyl]-2,3,4-trihydroxyoxolan-2-yl]-phenylmethanone
CID 143025956
phenyl-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[hydroxy-[(2S,3S,4S,5S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]oxan-3-yl]methanone
CID 57192938
(3R,4S,5R)-4-amino-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol
CID 54053132
[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl] benzoate
CID 174957513
[(1S,2R,3S,4S,5S,6R)-3,4-dibenzoyl-1,2,3,4,5,6-hexahydroxycyclohexyl]-phenylmethanone
CID 91441037
[(2R,3R,4R,5S)-2,4-dibenzoyl-3,4-dihydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl] hypofluorite
CID 174859945
[(3R,4R,5S)-2,4-dibenzoyl-2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-phenylmethanone
CID 54260233
[(2S,3R,4S,5S,6R)-4-benzoyl-5-chloro-2,3-dihydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate
CID 67553086
[(2R,3S,4R,5R)-2,3-difluoro-2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-phenylmethanone
CID 141214433
benzoic acid;bis(propane-1,2,3-triol)
CID 68987923
2-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylethanone
CID 101010065
phenyl-[(1S,2R,4S,5R)-2,3,4,5-tetrabenzoyl-1,2,3,4,5,6-hexahydroxycyclohexyl]methanone
CID 22848822

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-2-(1,2-dihydroxyethyl)-3,4,5-trihydroxyoxolan-3-yl]-phenylmethanone?
The IUPAC name of [(2R,3R,4R,5S)-2-(1,2-dihydroxyethyl)-3,4,5-trihydroxyoxolan-3-yl]-phenylmethanone (CID 174840639) is [(2R,3R,4R,5S)-2-(1,2-dihydroxyethyl)-3,4,5-trihydroxyoxolan-3-yl]-phenylmethanone.
What is the SMILES notation for [(2R,3R,4R,5S)-2-(1,2-dihydroxyethyl)-3,4,5-trihydroxyoxolan-3-yl]-phenylmethanone?
The canonical SMILES for [(2R,3R,4R,5S)-2-(1,2-dihydroxyethyl)-3,4,5-trihydroxyoxolan-3-yl]-phenylmethanone is O=C(c1ccccc1)[C@]1(O)[C@@H](C(O)CO)O[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3R,4R,5S)-2-(1,2-dihydroxyethyl)-3,4,5-trihydroxyoxolan-3-yl]-phenylmethanone?
The InChIKey is AOWQZGNEJHVYMR-FKQHRNAXSA-N. The full InChI is InChI=1S/C13H16O7/c14-6-8(15)11-13(19,10(17)12(18)20-11)9(16)7-4-2-1-3-5-7/h1-5,8,10-12,14-15,17-19H,6H2/t8?,10-,11+,12-,13+/m0/s1.
What are the key properties of [(2R,3R,4R,5S)-2-(1,2-dihydroxyethyl)-3,4,5-trihydroxyoxolan-3-yl]-phenylmethanone?
[(2R,3R,4R,5S)-2-(1,2-dihydroxyethyl)-3,4,5-trihydroxyoxolan-3-yl]-phenylmethanone has a molecular weight of 284.26 g/mol, XLogP of -1.97, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-2-(1,2-dihydroxyethyl)-3,4,5-trihydroxyoxolan-3-yl]-phenylmethanone is sourced from PubChem (CID 174840639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).