(3S)-5-[(2R,3S,6S)-6-ethenyl-3-hydroxy-2,6-dimethyloxan-2-yl]-2-methylpentane-2,3-diol

C15H28O4 — CID 139588203

IUPAC(3S)-5-[(2R,3S,6S)-6-ethenyl-3-hydroxy-2,6-dimethyloxan-2-yl]-2-methylpentane-2,3-diol
SMILESC=C[C@]1(C)CC[C@H](O)[C@@](C)(CC[C@H](O)C(C)(C)O)O1
InChIInChI=1S/C15H28O4/c1-6-14(4)9-7-12(17)15(5,19-14)10-8-11(16)13(2,3)18/h6,11-12,16-18H,1,7-10H2,2-5H3/t11-,12-,14+,15+/m0/s1
InChIKeyQVKJPMMTEFECKB-DDHJSBNISA-N
MW272.38 g/mol
LogP1.77
Rot. Bonds5

About (3S)-5-[(2R,3S,6S)-6-ethenyl-3-hydroxy-2,6-dimethyloxan-2-yl]-2-methylpentane-2,3-diol

(3S)-5-[(2R,3S,6S)-6-ethenyl-3-hydroxy-2,6-dimethyloxan-2-yl]-2-methylpentane-2,3-diol (PubChem CID 139588203) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is (3S)-5-[(2R,3S,6S)-6-ethenyl-3-hydroxy-2,6-dimethyloxan-2-yl]-2-methylpentane-2,3-diol.

Molecular Properties

Compound Name(3S)-5-[(2R,3S,6S)-6-ethenyl-3-hydroxy-2,6-dimethyloxan-2-yl]-2-methylpentane-2,3-diol
PubChem CID139588203
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Name(3S)-5-[(2R,3S,6S)-6-ethenyl-3-hydroxy-2,6-dimethyloxan-2-yl]-2-methylpentane-2,3-diol
SMILESC=C[C@]1(C)CC[C@H](O)[C@@](C)(CC[C@H](O)C(C)(C)O)O1
InChIInChI=1S/C15H28O4/c1-6-14(4)9-7-12(17)15(5,19-14)10-8-11(16)13(2,3)18/h6,11-12,16-18H,1,7-10H2,2-5H3/t11-,12-,14+,15+/m0/s1
InChIKeyQVKJPMMTEFECKB-DDHJSBNISA-N
XLogP1.77
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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)-5-[(2R,3S,6S)-6-ethenyl-3-hydroxy-2,6-dimethyloxan-2-yl]-2-methylpentane-2,3-diol?
The IUPAC name of (3S)-5-[(2R,3S,6S)-6-ethenyl-3-hydroxy-2,6-dimethyloxan-2-yl]-2-methylpentane-2,3-diol (CID 139588203) is (3S)-5-[(2R,3S,6S)-6-ethenyl-3-hydroxy-2,6-dimethyloxan-2-yl]-2-methylpentane-2,3-diol.
What is the SMILES notation for (3S)-5-[(2R,3S,6S)-6-ethenyl-3-hydroxy-2,6-dimethyloxan-2-yl]-2-methylpentane-2,3-diol?
The canonical SMILES for (3S)-5-[(2R,3S,6S)-6-ethenyl-3-hydroxy-2,6-dimethyloxan-2-yl]-2-methylpentane-2,3-diol is C=C[C@]1(C)CC[C@H](O)[C@@](C)(CC[C@H](O)C(C)(C)O)O1.
What is the InChIKey of (3S)-5-[(2R,3S,6S)-6-ethenyl-3-hydroxy-2,6-dimethyloxan-2-yl]-2-methylpentane-2,3-diol?
The InChIKey is QVKJPMMTEFECKB-DDHJSBNISA-N. The full InChI is InChI=1S/C15H28O4/c1-6-14(4)9-7-12(17)15(5,19-14)10-8-11(16)13(2,3)18/h6,11-12,16-18H,1,7-10H2,2-5H3/t11-,12-,14+,15+/m0/s1.
What are the key properties of (3S)-5-[(2R,3S,6S)-6-ethenyl-3-hydroxy-2,6-dimethyloxan-2-yl]-2-methylpentane-2,3-diol?
(3S)-5-[(2R,3S,6S)-6-ethenyl-3-hydroxy-2,6-dimethyloxan-2-yl]-2-methylpentane-2,3-diol has a molecular weight of 272.38 g/mol, XLogP of 1.77, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-[(2R,3S,6S)-6-ethenyl-3-hydroxy-2,6-dimethyloxan-2-yl]-2-methylpentane-2,3-diol is sourced from PubChem (CID 139588203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).