[(3aS,5R,7aR)-6-hydroxy-1-oxo-5-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a-octahydroinden-4-yl]methyl acetate

C15H22O4 — CID 134930643

IUPAC[(3aS,5R,7aR)-6-hydroxy-1-oxo-5-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a-octahydroinden-4-yl]methyl acetate
SMILESC=C(C)[C@@H]1C(O)C[C@H]2C(=O)CC[C@H]2C1COC(C)=O
InChIInChI=1S/C15H22O4/c1-8(2)15-12(7-19-9(3)16)10-4-5-13(17)11(10)6-14(15)18/h10-12,14-15,18H,1,4-7H2,2-3H3/t10-,11-,12?,14?,15+/m1/s1
InChIKeyFHKMYWAVOMOSFD-OUGLNLFMSA-N
MW266.34 g/mol
LogP1.72
Rot. Bonds3

About [(3aS,5R,7aR)-6-hydroxy-1-oxo-5-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a-octahydroinden-4-yl]methyl acetate

[(3aS,5R,7aR)-6-hydroxy-1-oxo-5-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a-octahydroinden-4-yl]methyl acetate (PubChem CID 134930643) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is [(3aS,5R,7aR)-6-hydroxy-1-oxo-5-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a-octahydroinden-4-yl]methyl acetate.

Molecular Properties

Compound Name[(3aS,5R,7aR)-6-hydroxy-1-oxo-5-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a-octahydroinden-4-yl]methyl acetate
PubChem CID134930643
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name[(3aS,5R,7aR)-6-hydroxy-1-oxo-5-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a-octahydroinden-4-yl]methyl acetate
SMILESC=C(C)[C@@H]1C(O)C[C@H]2C(=O)CC[C@H]2C1COC(C)=O
InChIInChI=1S/C15H22O4/c1-8(2)15-12(7-19-9(3)16)10-4-5-13(17)11(10)6-14(15)18/h10-12,14-15,18H,1,4-7H2,2-3H3/t10-,11-,12?,14?,15+/m1/s1
InChIKeyFHKMYWAVOMOSFD-OUGLNLFMSA-N
XLogP1.72
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3aS,5R,7aR)-6-hydroxy-1-oxo-5-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a-octahydroinden-4-yl]methyl acetate 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 [(3aS,5R,7aR)-6-hydroxy-1-oxo-5-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a-octahydroinden-4-yl]methyl acetate?
The IUPAC name of [(3aS,5R,7aR)-6-hydroxy-1-oxo-5-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a-octahydroinden-4-yl]methyl acetate (CID 134930643) is [(3aS,5R,7aR)-6-hydroxy-1-oxo-5-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a-octahydroinden-4-yl]methyl acetate.
What is the SMILES notation for [(3aS,5R,7aR)-6-hydroxy-1-oxo-5-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a-octahydroinden-4-yl]methyl acetate?
The canonical SMILES for [(3aS,5R,7aR)-6-hydroxy-1-oxo-5-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a-octahydroinden-4-yl]methyl acetate is C=C(C)[C@@H]1C(O)C[C@H]2C(=O)CC[C@H]2C1COC(C)=O.
What is the InChIKey of [(3aS,5R,7aR)-6-hydroxy-1-oxo-5-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a-octahydroinden-4-yl]methyl acetate?
The InChIKey is FHKMYWAVOMOSFD-OUGLNLFMSA-N. The full InChI is InChI=1S/C15H22O4/c1-8(2)15-12(7-19-9(3)16)10-4-5-13(17)11(10)6-14(15)18/h10-12,14-15,18H,1,4-7H2,2-3H3/t10-,11-,12?,14?,15+/m1/s1.
What are the key properties of [(3aS,5R,7aR)-6-hydroxy-1-oxo-5-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a-octahydroinden-4-yl]methyl acetate?
[(3aS,5R,7aR)-6-hydroxy-1-oxo-5-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a-octahydroinden-4-yl]methyl acetate has a molecular weight of 266.34 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5R,7aR)-6-hydroxy-1-oxo-5-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a-octahydroinden-4-yl]methyl acetate is sourced from PubChem (CID 134930643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).