(3R,4R,5S,6R)-4-hydroxy-6-[(E)-3-hydroxy-3-methylpent-1-enyl]-3,5-dimethyloxan-2-one

C13H22O4 — CID 139587256

IUPAC(3R,4R,5S,6R)-4-hydroxy-6-[(E)-3-hydroxy-3-methylpent-1-enyl]-3,5-dimethyloxan-2-one
SMILESCCC(C)(O)/C=C/[C@H]1OC(=O)[C@H](C)[C@H](O)[C@@H]1C
InChIInChI=1S/C13H22O4/c1-5-13(4,16)7-6-10-8(2)11(14)9(3)12(15)17-10/h6-11,14,16H,5H2,1-4H3/b7-6+/t8-,9-,10-,11-,13?/m1/s1
InChIKeyGIMCNFHSLMRMLR-YAOZRLOFSA-N
MW242.31 g/mol
LogP1.26
Rot. Bonds3

About (3R,4R,5S,6R)-4-hydroxy-6-[(E)-3-hydroxy-3-methylpent-1-enyl]-3,5-dimethyloxan-2-one

(3R,4R,5S,6R)-4-hydroxy-6-[(E)-3-hydroxy-3-methylpent-1-enyl]-3,5-dimethyloxan-2-one (PubChem CID 139587256) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is (3R,4R,5S,6R)-4-hydroxy-6-[(E)-3-hydroxy-3-methylpent-1-enyl]-3,5-dimethyloxan-2-one.

Molecular Properties

Compound Name(3R,4R,5S,6R)-4-hydroxy-6-[(E)-3-hydroxy-3-methylpent-1-enyl]-3,5-dimethyloxan-2-one
PubChem CID139587256
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name(3R,4R,5S,6R)-4-hydroxy-6-[(E)-3-hydroxy-3-methylpent-1-enyl]-3,5-dimethyloxan-2-one
SMILESCCC(C)(O)/C=C/[C@H]1OC(=O)[C@H](C)[C@H](O)[C@@H]1C
InChIInChI=1S/C13H22O4/c1-5-13(4,16)7-6-10-8(2)11(14)9(3)12(15)17-10/h6-11,14,16H,5H2,1-4H3/b7-6+/t8-,9-,10-,11-,13?/m1/s1
InChIKeyGIMCNFHSLMRMLR-YAOZRLOFSA-N
XLogP1.26
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,4R,5S,6R)-4-hydroxy-6-[(E)-3-hydroxy-3-methylpent-1-enyl]-3,5-dimethyloxan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S,6R)-4-hydroxy-6-[(E)-3-hydroxy-3-methylpent-1-enyl]-3,5-dimethyloxan-2-one?
The IUPAC name of (3R,4R,5S,6R)-4-hydroxy-6-[(E)-3-hydroxy-3-methylpent-1-enyl]-3,5-dimethyloxan-2-one (CID 139587256) is (3R,4R,5S,6R)-4-hydroxy-6-[(E)-3-hydroxy-3-methylpent-1-enyl]-3,5-dimethyloxan-2-one.
What is the SMILES notation for (3R,4R,5S,6R)-4-hydroxy-6-[(E)-3-hydroxy-3-methylpent-1-enyl]-3,5-dimethyloxan-2-one?
The canonical SMILES for (3R,4R,5S,6R)-4-hydroxy-6-[(E)-3-hydroxy-3-methylpent-1-enyl]-3,5-dimethyloxan-2-one is CCC(C)(O)/C=C/[C@H]1OC(=O)[C@H](C)[C@H](O)[C@@H]1C.
What is the InChIKey of (3R,4R,5S,6R)-4-hydroxy-6-[(E)-3-hydroxy-3-methylpent-1-enyl]-3,5-dimethyloxan-2-one?
The InChIKey is GIMCNFHSLMRMLR-YAOZRLOFSA-N. The full InChI is InChI=1S/C13H22O4/c1-5-13(4,16)7-6-10-8(2)11(14)9(3)12(15)17-10/h6-11,14,16H,5H2,1-4H3/b7-6+/t8-,9-,10-,11-,13?/m1/s1.
What are the key properties of (3R,4R,5S,6R)-4-hydroxy-6-[(E)-3-hydroxy-3-methylpent-1-enyl]-3,5-dimethyloxan-2-one?
(3R,4R,5S,6R)-4-hydroxy-6-[(E)-3-hydroxy-3-methylpent-1-enyl]-3,5-dimethyloxan-2-one has a molecular weight of 242.31 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S,6R)-4-hydroxy-6-[(E)-3-hydroxy-3-methylpent-1-enyl]-3,5-dimethyloxan-2-one is sourced from PubChem (CID 139587256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).