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

C13H16O7 — CID 143025956

IUPAC[(3S,4S,5S)-5-[(1S)-1,2-dihydroxyethyl]-2,3,4-trihydroxyoxolan-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)C1(O)O[C@@H]([C@@H](O)CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H16O7/c14-6-8(15)10-9(16)12(18)13(19,20-10)11(17)7-4-2-1-3-5-7/h1-5,8-10,12,14-16,18-19H,6H2/t8-,9+,10-,12-,13?/m0/s1
InChIKeyDQUSOEIAKWCLAU-QWXHHUBUSA-N
MW284.26 g/mol
LogP-1.97
Rot. Bonds4

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

[(3S,4S,5S)-5-[(1S)-1,2-dihydroxyethyl]-2,3,4-trihydroxyoxolan-2-yl]-phenylmethanone (PubChem CID 143025956) has the molecular formula C13H16O7 and a molecular weight of 284.26 g/mol. Its IUPAC name is [(3S,4S,5S)-5-[(1S)-1,2-dihydroxyethyl]-2,3,4-trihydroxyoxolan-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3S,4S,5S)-5-[(1S)-1,2-dihydroxyethyl]-2,3,4-trihydroxyoxolan-2-yl]-phenylmethanone
PubChem CID143025956
Molecular FormulaC13H16O7
Molecular Weight284.26 g/mol
Exact Mass284.09
IUPAC Name[(3S,4S,5S)-5-[(1S)-1,2-dihydroxyethyl]-2,3,4-trihydroxyoxolan-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)C1(O)O[C@@H]([C@@H](O)CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H16O7/c14-6-8(15)10-9(16)12(18)13(19,20-10)11(17)7-4-2-1-3-5-7/h1-5,8-10,12,14-16,18-19H,6H2/t8-,9+,10-,12-,13?/m0/s1
InChIKeyDQUSOEIAKWCLAU-QWXHHUBUSA-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

[(2R,3R,4R,5S)-2-(1,2-dihydroxyethyl)-3,4,5-trihydroxyoxolan-3-yl]-phenylmethanone
CID 174840639
(3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,3,4-trihydroxyoxolane-2-sulfonic acid
CID 166033888
[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl] benzoate
CID 174957513
2-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylethanone
CID 101010065
(2R,4R)-6-(1,2-dihydroxyethyl)-2,4,5-trihydroxyoxane-2-carboxylic acid
CID 174067243
(4R,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-2,4,5-trihydroxyoxane-2-carboxylic acid
CID 155539835
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,4R,5S)-2,4-dibenzoyl-2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-phenylmethanone
CID 54260233
(3R,4S,5R)-2-(2-deuteriopropan-2-yl)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol
CID 141333861
[(5R,6R)-5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate
CID 22831834
[(3aS,5R,6R,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate
CID 51441818
[(2R,3S,4R,5R)-2,3-difluoro-2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-phenylmethanone
CID 141214433

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5S)-5-[(1S)-1,2-dihydroxyethyl]-2,3,4-trihydroxyoxolan-2-yl]-phenylmethanone?
The IUPAC name of [(3S,4S,5S)-5-[(1S)-1,2-dihydroxyethyl]-2,3,4-trihydroxyoxolan-2-yl]-phenylmethanone (CID 143025956) is [(3S,4S,5S)-5-[(1S)-1,2-dihydroxyethyl]-2,3,4-trihydroxyoxolan-2-yl]-phenylmethanone.
What is the SMILES notation for [(3S,4S,5S)-5-[(1S)-1,2-dihydroxyethyl]-2,3,4-trihydroxyoxolan-2-yl]-phenylmethanone?
The canonical SMILES for [(3S,4S,5S)-5-[(1S)-1,2-dihydroxyethyl]-2,3,4-trihydroxyoxolan-2-yl]-phenylmethanone is O=C(c1ccccc1)C1(O)O[C@@H]([C@@H](O)CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(3S,4S,5S)-5-[(1S)-1,2-dihydroxyethyl]-2,3,4-trihydroxyoxolan-2-yl]-phenylmethanone?
The InChIKey is DQUSOEIAKWCLAU-QWXHHUBUSA-N. The full InChI is InChI=1S/C13H16O7/c14-6-8(15)10-9(16)12(18)13(19,20-10)11(17)7-4-2-1-3-5-7/h1-5,8-10,12,14-16,18-19H,6H2/t8-,9+,10-,12-,13?/m0/s1.
What are the key properties of [(3S,4S,5S)-5-[(1S)-1,2-dihydroxyethyl]-2,3,4-trihydroxyoxolan-2-yl]-phenylmethanone?
[(3S,4S,5S)-5-[(1S)-1,2-dihydroxyethyl]-2,3,4-trihydroxyoxolan-2-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 [(3S,4S,5S)-5-[(1S)-1,2-dihydroxyethyl]-2,3,4-trihydroxyoxolan-2-yl]-phenylmethanone is sourced from PubChem (CID 143025956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).