(3R,3aR,7S,7aR)-3-ethenyl-3a-methyl-7-(oxan-2-yloxy)-2,3,5,6,7,7a-hexahydro-1H-inden-4-one

C17H26O3 — CID 135025280

IUPAC(3R,3aR,7S,7aR)-3-ethenyl-3a-methyl-7-(oxan-2-yloxy)-2,3,5,6,7,7a-hexahydro-1H-inden-4-one
SMILESC=C[C@H]1CC[C@H]2[C@@H](OC3CCCCO3)CCC(=O)[C@]12C
InChIInChI=1S/C17H26O3/c1-3-12-7-8-13-14(9-10-15(18)17(12,13)2)20-16-6-4-5-11-19-16/h3,12-14,16H,1,4-11H2,2H3/t12-,13-,14-,16?,17+/m0/s1
InChIKeyDRJJIBJOVDNYKM-WZPWUNBUSA-N
MW278.39 g/mol
LogP3.48
Rot. Bonds3

About (3R,3aR,7S,7aR)-3-ethenyl-3a-methyl-7-(oxan-2-yloxy)-2,3,5,6,7,7a-hexahydro-1H-inden-4-one

(3R,3aR,7S,7aR)-3-ethenyl-3a-methyl-7-(oxan-2-yloxy)-2,3,5,6,7,7a-hexahydro-1H-inden-4-one (PubChem CID 135025280) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is (3R,3aR,7S,7aR)-3-ethenyl-3a-methyl-7-(oxan-2-yloxy)-2,3,5,6,7,7a-hexahydro-1H-inden-4-one.

Molecular Properties

Compound Name(3R,3aR,7S,7aR)-3-ethenyl-3a-methyl-7-(oxan-2-yloxy)-2,3,5,6,7,7a-hexahydro-1H-inden-4-one
PubChem CID135025280
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name(3R,3aR,7S,7aR)-3-ethenyl-3a-methyl-7-(oxan-2-yloxy)-2,3,5,6,7,7a-hexahydro-1H-inden-4-one
SMILESC=C[C@H]1CC[C@H]2[C@@H](OC3CCCCO3)CCC(=O)[C@]12C
InChIInChI=1S/C17H26O3/c1-3-12-7-8-13-14(9-10-15(18)17(12,13)2)20-16-6-4-5-11-19-16/h3,12-14,16H,1,4-11H2,2H3/t12-,13-,14-,16?,17+/m0/s1
InChIKeyDRJJIBJOVDNYKM-WZPWUNBUSA-N
XLogP3.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R,3aR,7S,7aR)-3-ethenyl-3a-methyl-7-(oxan-2-yloxy)-2,3,5,6,7,7a-hexahydro-1H-inden-4-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,3aR,7S,7aR)-3-ethenyl-3a-methyl-7-(oxan-2-yloxy)-2,3,5,6,7,7a-hexahydro-1H-inden-4-one?
The IUPAC name of (3R,3aR,7S,7aR)-3-ethenyl-3a-methyl-7-(oxan-2-yloxy)-2,3,5,6,7,7a-hexahydro-1H-inden-4-one (CID 135025280) is (3R,3aR,7S,7aR)-3-ethenyl-3a-methyl-7-(oxan-2-yloxy)-2,3,5,6,7,7a-hexahydro-1H-inden-4-one.
What is the SMILES notation for (3R,3aR,7S,7aR)-3-ethenyl-3a-methyl-7-(oxan-2-yloxy)-2,3,5,6,7,7a-hexahydro-1H-inden-4-one?
The canonical SMILES for (3R,3aR,7S,7aR)-3-ethenyl-3a-methyl-7-(oxan-2-yloxy)-2,3,5,6,7,7a-hexahydro-1H-inden-4-one is C=C[C@H]1CC[C@H]2[C@@H](OC3CCCCO3)CCC(=O)[C@]12C.
What is the InChIKey of (3R,3aR,7S,7aR)-3-ethenyl-3a-methyl-7-(oxan-2-yloxy)-2,3,5,6,7,7a-hexahydro-1H-inden-4-one?
The InChIKey is DRJJIBJOVDNYKM-WZPWUNBUSA-N. The full InChI is InChI=1S/C17H26O3/c1-3-12-7-8-13-14(9-10-15(18)17(12,13)2)20-16-6-4-5-11-19-16/h3,12-14,16H,1,4-11H2,2H3/t12-,13-,14-,16?,17+/m0/s1.
What are the key properties of (3R,3aR,7S,7aR)-3-ethenyl-3a-methyl-7-(oxan-2-yloxy)-2,3,5,6,7,7a-hexahydro-1H-inden-4-one?
(3R,3aR,7S,7aR)-3-ethenyl-3a-methyl-7-(oxan-2-yloxy)-2,3,5,6,7,7a-hexahydro-1H-inden-4-one has a molecular weight of 278.39 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,7S,7aR)-3-ethenyl-3a-methyl-7-(oxan-2-yloxy)-2,3,5,6,7,7a-hexahydro-1H-inden-4-one is sourced from PubChem (CID 135025280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).