(3aR,6aS,10aS)-7,7-dimethyl-4-methylidene-3,3a,5,6,6a,8,9,10-octahydrobenzo[h][2]benzofuran-1-one

C15H22O2 — CID 163091985

IUPAC(3aR,6aS,10aS)-7,7-dimethyl-4-methylidene-3,3a,5,6,6a,8,9,10-octahydrobenzo[h][2]benzofuran-1-one
SMILESC=C1CC[C@H]2C(C)(C)CCC[C@]23C(=O)OC[C@H]13
InChIInChI=1S/C15H22O2/c1-10-5-6-12-14(2,3)7-4-8-15(12)11(10)9-17-13(15)16/h11-12H,1,4-9H2,2-3H3/t11-,12+,15-/m1/s1
InChIKeySDYJYMBMSYYZIC-TYNCELHUSA-N
MW234.34 g/mol
LogP3.32
Rot. Bonds

About (3aR,6aS,10aS)-7,7-dimethyl-4-methylidene-3,3a,5,6,6a,8,9,10-octahydrobenzo[h][2]benzofuran-1-one

(3aR,6aS,10aS)-7,7-dimethyl-4-methylidene-3,3a,5,6,6a,8,9,10-octahydrobenzo[h][2]benzofuran-1-one (PubChem CID 163091985) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (3aR,6aS,10aS)-7,7-dimethyl-4-methylidene-3,3a,5,6,6a,8,9,10-octahydrobenzo[h][2]benzofuran-1-one.

Molecular Properties

Compound Name(3aR,6aS,10aS)-7,7-dimethyl-4-methylidene-3,3a,5,6,6a,8,9,10-octahydrobenzo[h][2]benzofuran-1-one
PubChem CID163091985
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(3aR,6aS,10aS)-7,7-dimethyl-4-methylidene-3,3a,5,6,6a,8,9,10-octahydrobenzo[h][2]benzofuran-1-one
SMILESC=C1CC[C@H]2C(C)(C)CCC[C@]23C(=O)OC[C@H]13
InChIInChI=1S/C15H22O2/c1-10-5-6-12-14(2,3)7-4-8-15(12)11(10)9-17-13(15)16/h11-12H,1,4-9H2,2-3H3/t11-,12+,15-/m1/s1
InChIKeySDYJYMBMSYYZIC-TYNCELHUSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aR,6aS,10aS)-7,7-dimethyl-4-methylidene-3,3a,5,6,6a,8,9,10-octahydrobenzo[h][2]benzofuran-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

Related Compounds

(+)-Isoalantolactone
CID 73285
Isohelenin
CID 605266
Drimenin
CID 442202
Saussurea lactone
CID 556963
3,8a-Dimethyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one
CID 5104810
Dihydroreynosin
CID 189086
Critonilide
CID 325063
beta-Cyclocostunolide
CID 442192
Antrocin
CID 53474706
19-Hydoxylabda-8(17)-en-16,15-olide
CID 11544279
(3Ar,4as,8ar,9ar)-3,8a-dimethyl-5-methylene-3a,4,4a,6,7,8,9,9a-octahydro-3h-benzo[f]benzofuran-2-one
CID 474517
Oblongolide
CID 176630

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS,10aS)-7,7-dimethyl-4-methylidene-3,3a,5,6,6a,8,9,10-octahydrobenzo[h][2]benzofuran-1-one?
The IUPAC name of (3aR,6aS,10aS)-7,7-dimethyl-4-methylidene-3,3a,5,6,6a,8,9,10-octahydrobenzo[h][2]benzofuran-1-one (CID 163091985) is (3aR,6aS,10aS)-7,7-dimethyl-4-methylidene-3,3a,5,6,6a,8,9,10-octahydrobenzo[h][2]benzofuran-1-one.
What is the SMILES notation for (3aR,6aS,10aS)-7,7-dimethyl-4-methylidene-3,3a,5,6,6a,8,9,10-octahydrobenzo[h][2]benzofuran-1-one?
The canonical SMILES for (3aR,6aS,10aS)-7,7-dimethyl-4-methylidene-3,3a,5,6,6a,8,9,10-octahydrobenzo[h][2]benzofuran-1-one is C=C1CC[C@H]2C(C)(C)CCC[C@]23C(=O)OC[C@H]13.
What is the InChIKey of (3aR,6aS,10aS)-7,7-dimethyl-4-methylidene-3,3a,5,6,6a,8,9,10-octahydrobenzo[h][2]benzofuran-1-one?
The InChIKey is SDYJYMBMSYYZIC-TYNCELHUSA-N. The full InChI is InChI=1S/C15H22O2/c1-10-5-6-12-14(2,3)7-4-8-15(12)11(10)9-17-13(15)16/h11-12H,1,4-9H2,2-3H3/t11-,12+,15-/m1/s1.
What are the key properties of (3aR,6aS,10aS)-7,7-dimethyl-4-methylidene-3,3a,5,6,6a,8,9,10-octahydrobenzo[h][2]benzofuran-1-one?
(3aR,6aS,10aS)-7,7-dimethyl-4-methylidene-3,3a,5,6,6a,8,9,10-octahydrobenzo[h][2]benzofuran-1-one has a molecular weight of 234.34 g/mol, XLogP of 3.32, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS,10aS)-7,7-dimethyl-4-methylidene-3,3a,5,6,6a,8,9,10-octahydrobenzo[h][2]benzofuran-1-one is sourced from PubChem (CID 163091985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).