(4S)-5-hydroxy-4-(hydroxymethyl)-3-(5-hydroxy-3-methylpenta-1,3-dienyl)-2,4-dimethylcyclohex-2-en-1-one

C15H22O4 — CID 139590779

IUPAC(4S)-5-hydroxy-4-(hydroxymethyl)-3-(5-hydroxy-3-methylpenta-1,3-dienyl)-2,4-dimethylcyclohex-2-en-1-one
SMILESCC(C=CC1=C(C)C(=O)CC(O)[C@]1(C)CO)=CCO
InChIInChI=1S/C15H22O4/c1-10(6-7-16)4-5-12-11(2)13(18)8-14(19)15(12,3)9-17/h4-6,14,16-17,19H,7-9H2,1-3H3/t14?,15-/m1/s1
InChIKeyAEQVVRDSWRRNKU-YSSOQSIOSA-N
MW266.34 g/mol
LogP1.13
Rot. Bonds4

About (4S)-5-hydroxy-4-(hydroxymethyl)-3-(5-hydroxy-3-methylpenta-1,3-dienyl)-2,4-dimethylcyclohex-2-en-1-one

(4S)-5-hydroxy-4-(hydroxymethyl)-3-(5-hydroxy-3-methylpenta-1,3-dienyl)-2,4-dimethylcyclohex-2-en-1-one (PubChem CID 139590779) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (4S)-5-hydroxy-4-(hydroxymethyl)-3-(5-hydroxy-3-methylpenta-1,3-dienyl)-2,4-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S)-5-hydroxy-4-(hydroxymethyl)-3-(5-hydroxy-3-methylpenta-1,3-dienyl)-2,4-dimethylcyclohex-2-en-1-one
PubChem CID139590779
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(4S)-5-hydroxy-4-(hydroxymethyl)-3-(5-hydroxy-3-methylpenta-1,3-dienyl)-2,4-dimethylcyclohex-2-en-1-one
SMILESCC(C=CC1=C(C)C(=O)CC(O)[C@]1(C)CO)=CCO
InChIInChI=1S/C15H22O4/c1-10(6-7-16)4-5-12-11(2)13(18)8-14(19)15(12,3)9-17/h4-6,14,16-17,19H,7-9H2,1-3H3/t14?,15-/m1/s1
InChIKeyAEQVVRDSWRRNKU-YSSOQSIOSA-N
XLogP1.13
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4S)-5-hydroxy-4-(hydroxymethyl)-3-(5-hydroxy-3-methylpenta-1,3-dienyl)-2,4-dimethylcyclohex-2-en-1-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 (4S)-5-hydroxy-4-(hydroxymethyl)-3-(5-hydroxy-3-methylpenta-1,3-dienyl)-2,4-dimethylcyclohex-2-en-1-one?
The IUPAC name of (4S)-5-hydroxy-4-(hydroxymethyl)-3-(5-hydroxy-3-methylpenta-1,3-dienyl)-2,4-dimethylcyclohex-2-en-1-one (CID 139590779) is (4S)-5-hydroxy-4-(hydroxymethyl)-3-(5-hydroxy-3-methylpenta-1,3-dienyl)-2,4-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for (4S)-5-hydroxy-4-(hydroxymethyl)-3-(5-hydroxy-3-methylpenta-1,3-dienyl)-2,4-dimethylcyclohex-2-en-1-one?
The canonical SMILES for (4S)-5-hydroxy-4-(hydroxymethyl)-3-(5-hydroxy-3-methylpenta-1,3-dienyl)-2,4-dimethylcyclohex-2-en-1-one is CC(C=CC1=C(C)C(=O)CC(O)[C@]1(C)CO)=CCO.
What is the InChIKey of (4S)-5-hydroxy-4-(hydroxymethyl)-3-(5-hydroxy-3-methylpenta-1,3-dienyl)-2,4-dimethylcyclohex-2-en-1-one?
The InChIKey is AEQVVRDSWRRNKU-YSSOQSIOSA-N. The full InChI is InChI=1S/C15H22O4/c1-10(6-7-16)4-5-12-11(2)13(18)8-14(19)15(12,3)9-17/h4-6,14,16-17,19H,7-9H2,1-3H3/t14?,15-/m1/s1.
What are the key properties of (4S)-5-hydroxy-4-(hydroxymethyl)-3-(5-hydroxy-3-methylpenta-1,3-dienyl)-2,4-dimethylcyclohex-2-en-1-one?
(4S)-5-hydroxy-4-(hydroxymethyl)-3-(5-hydroxy-3-methylpenta-1,3-dienyl)-2,4-dimethylcyclohex-2-en-1-one has a molecular weight of 266.34 g/mol, XLogP of 1.13, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-hydroxy-4-(hydroxymethyl)-3-(5-hydroxy-3-methylpenta-1,3-dienyl)-2,4-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 139590779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).