4,6-dihydroxy-5-prop-1-en-2-yl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-one

C13H20O3 — CID 134867260

IUPAC4,6-dihydroxy-5-prop-1-en-2-yl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-one
SMILESC=C(C)C1C(O)CCC2C(=O)CCC2C1O
InChIInChI=1S/C13H20O3/c1-7(2)12-11(15)6-3-8-9(13(12)16)4-5-10(8)14/h8-9,11-13,15-16H,1,3-6H2,2H3
InChIKeyRRIXTNOFMOHUNV-UHFFFAOYSA-N
MW224.30 g/mol
LogP1.29
Rot. Bonds1

About 4,6-dihydroxy-5-prop-1-en-2-yl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-one

4,6-dihydroxy-5-prop-1-en-2-yl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-one (PubChem CID 134867260) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 4,6-dihydroxy-5-prop-1-en-2-yl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-one.

Molecular Properties

Compound Name4,6-dihydroxy-5-prop-1-en-2-yl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-one
PubChem CID134867260
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name4,6-dihydroxy-5-prop-1-en-2-yl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-one
SMILESC=C(C)C1C(O)CCC2C(=O)CCC2C1O
InChIInChI=1S/C13H20O3/c1-7(2)12-11(15)6-3-8-9(13(12)16)4-5-10(8)14/h8-9,11-13,15-16H,1,3-6H2,2H3
InChIKeyRRIXTNOFMOHUNV-UHFFFAOYSA-N
XLogP1.29
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4,6-dihydroxy-5-prop-1-en-2-yl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-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 4,6-dihydroxy-5-prop-1-en-2-yl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-one?
The IUPAC name of 4,6-dihydroxy-5-prop-1-en-2-yl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-one (CID 134867260) is 4,6-dihydroxy-5-prop-1-en-2-yl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-one.
What is the SMILES notation for 4,6-dihydroxy-5-prop-1-en-2-yl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-one?
The canonical SMILES for 4,6-dihydroxy-5-prop-1-en-2-yl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-one is C=C(C)C1C(O)CCC2C(=O)CCC2C1O.
What is the InChIKey of 4,6-dihydroxy-5-prop-1-en-2-yl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-one?
The InChIKey is RRIXTNOFMOHUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-7(2)12-11(15)6-3-8-9(13(12)16)4-5-10(8)14/h8-9,11-13,15-16H,1,3-6H2,2H3.
What are the key properties of 4,6-dihydroxy-5-prop-1-en-2-yl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-one?
4,6-dihydroxy-5-prop-1-en-2-yl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-one has a molecular weight of 224.30 g/mol, XLogP of 1.29, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dihydroxy-5-prop-1-en-2-yl-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-1-one is sourced from PubChem (CID 134867260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).