(3S,4S)-4-ethenyl-4-methyl-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-one

C13H20O8 — CID 162945073

IUPAC(3S,4S)-4-ethenyl-4-methyl-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-one
SMILESC=C[C@@]1(C)COC(=O)[C@H]1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H20O8/c1-3-13(2)5-19-11(18)10(13)21-12-9(17)8(16)7(15)6(4-14)20-12/h3,6-10,12,14-17H,1,4-5H2,2H3/t6-,7+,8-,9-,10+,12-,13-/m0/s1
InChIKeyKOAAVBURPTWPFU-ASXBDLSUSA-N
MW304.30 g/mol
LogP-2.08
Rot. Bonds4

About (3S,4S)-4-ethenyl-4-methyl-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-one

(3S,4S)-4-ethenyl-4-methyl-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-one (PubChem CID 162945073) has the molecular formula C13H20O8 and a molecular weight of 304.30 g/mol. Its IUPAC name is (3S,4S)-4-ethenyl-4-methyl-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-one.

Molecular Properties

Compound Name(3S,4S)-4-ethenyl-4-methyl-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-one
PubChem CID162945073
Molecular FormulaC13H20O8
Molecular Weight304.30 g/mol
Exact Mass304.12
IUPAC Name(3S,4S)-4-ethenyl-4-methyl-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-one
SMILESC=C[C@@]1(C)COC(=O)[C@H]1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H20O8/c1-3-13(2)5-19-11(18)10(13)21-12-9(17)8(16)7(15)6(4-14)20-12/h3,6-10,12,14-17H,1,4-5H2,2H3/t6-,7+,8-,9-,10+,12-,13-/m0/s1
InChIKeyKOAAVBURPTWPFU-ASXBDLSUSA-N
XLogP-2.08
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 5-2.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-ethenyl-4-methyl-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-one?
The IUPAC name of (3S,4S)-4-ethenyl-4-methyl-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-one (CID 162945073) is (3S,4S)-4-ethenyl-4-methyl-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-one.
What is the SMILES notation for (3S,4S)-4-ethenyl-4-methyl-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-one?
The canonical SMILES for (3S,4S)-4-ethenyl-4-methyl-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-one is C=C[C@@]1(C)COC(=O)[C@H]1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (3S,4S)-4-ethenyl-4-methyl-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-one?
The InChIKey is KOAAVBURPTWPFU-ASXBDLSUSA-N. The full InChI is InChI=1S/C13H20O8/c1-3-13(2)5-19-11(18)10(13)21-12-9(17)8(16)7(15)6(4-14)20-12/h3,6-10,12,14-17H,1,4-5H2,2H3/t6-,7+,8-,9-,10+,12-,13-/m0/s1.
What are the key properties of (3S,4S)-4-ethenyl-4-methyl-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-one?
(3S,4S)-4-ethenyl-4-methyl-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-one has a molecular weight of 304.30 g/mol, XLogP of -2.08, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-ethenyl-4-methyl-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-one is sourced from PubChem (CID 162945073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).