[(2S,3S,4S,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-3-yl]-phenylmethanone

C16H20O6 — CID 89090282

IUPAC[(2S,3S,4S,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-3-yl]-phenylmethanone
SMILESC=CCOC1O[C@H](CO)[C@@H](C(=O)c2ccccc2)[C@H](O)[C@H]1O
InChIInChI=1S/C16H20O6/c1-2-8-21-16-15(20)14(19)12(11(9-17)22-16)13(18)10-6-4-3-5-7-10/h2-7,11-12,14-17,19-20H,1,8-9H2/t11-,12+,14+,15-,16?/m1/s1
InChIKeyGFKVLLSSDSICCG-IDZZOLMFSA-N
MW308.33 g/mol
LogP0.13
Rot. Bonds6

About [(2S,3S,4S,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-3-yl]-phenylmethanone

[(2S,3S,4S,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-3-yl]-phenylmethanone (PubChem CID 89090282) has the molecular formula C16H20O6 and a molecular weight of 308.33 g/mol. Its IUPAC name is [(2S,3S,4S,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[(2S,3S,4S,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-3-yl]-phenylmethanone
PubChem CID89090282
Molecular FormulaC16H20O6
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Name[(2S,3S,4S,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-3-yl]-phenylmethanone
SMILESC=CCOC1O[C@H](CO)[C@@H](C(=O)c2ccccc2)[C@H](O)[C@H]1O
InChIInChI=1S/C16H20O6/c1-2-8-21-16-15(20)14(19)12(11(9-17)22-16)13(18)10-6-4-3-5-7-10/h2-7,11-12,14-17,19-20H,1,8-9H2/t11-,12+,14+,15-,16?/m1/s1
InChIKeyGFKVLLSSDSICCG-IDZZOLMFSA-N
XLogP0.13
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4R)-2-(hydroxymethyl)-5-prop-2-enoxyoxolane-3,4-diol
CID 66709788
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-prop-2-enoxyoxane-3,4,5-triol
CID 23250805
[(3S,6S)-5-acetyloxy-4-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-3-yl] benzoate
CID 134852831
1-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone
CID 91101493
1-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone
CID 91412699
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxan-3-ol
CID 11486405
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-phenylmethoxy-4-prop-2-enoxyoxane-3,5-diol
CID 11449737
[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] benzoate
CID 4129755
benzyl N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]carbamate
CID 67703192
[(2R,3R,4R,5S,6S)-2-(acetyloxymethyl)-4-benzoyloxy-5-hydroxy-6-prop-2-enoxyoxan-3-yl] benzoate
CID 11465558
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-prop-2-enoxyoxan-2-yl]methoxy]oxane-3,4,5-triol
CID 101264111
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-prop-2-enoxyoxan-2-yl]methoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 101264112

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-3-yl]-phenylmethanone?
The IUPAC name of [(2S,3S,4S,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-3-yl]-phenylmethanone (CID 89090282) is [(2S,3S,4S,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-3-yl]-phenylmethanone.
What is the SMILES notation for [(2S,3S,4S,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-3-yl]-phenylmethanone?
The canonical SMILES for [(2S,3S,4S,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-3-yl]-phenylmethanone is C=CCOC1O[C@H](CO)[C@@H](C(=O)c2ccccc2)[C@H](O)[C@H]1O.
What is the InChIKey of [(2S,3S,4S,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-3-yl]-phenylmethanone?
The InChIKey is GFKVLLSSDSICCG-IDZZOLMFSA-N. The full InChI is InChI=1S/C16H20O6/c1-2-8-21-16-15(20)14(19)12(11(9-17)22-16)13(18)10-6-4-3-5-7-10/h2-7,11-12,14-17,19-20H,1,8-9H2/t11-,12+,14+,15-,16?/m1/s1.
What are the key properties of [(2S,3S,4S,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-3-yl]-phenylmethanone?
[(2S,3S,4S,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-3-yl]-phenylmethanone has a molecular weight of 308.33 g/mol, XLogP of 0.13, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-3-yl]-phenylmethanone is sourced from PubChem (CID 89090282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).