(3Ar,4as,8ar,9ar)-3,8a-dimethyl-5-methylene-3a,4,4a,6,7,8,9,9a-octahydro-3h-benzo[f]benzofuran-2-one

C15H22O2 — CID 474517

IUPAC(3aR,4aS,8aR,9aR)-3,8a-dimethyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
SMILESCC1[C@H]2C[C@H]3C(=C)CCC[C@@]3(C[C@H]2OC1=O)C
InChIInChI=1S/C15H22O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h10-13H,1,4-8H2,2-3H3/t10?,11-,12+,13-,15-/m1/s1
InChIKeyYYJRTJYCOMIDIC-CBPAIQIRSA-N
MW234.33 g/mol
LogP3.50
Rot. Bonds

About (3Ar,4as,8ar,9ar)-3,8a-dimethyl-5-methylene-3a,4,4a,6,7,8,9,9a-octahydro-3h-benzo[f]benzofuran-2-one

(3Ar,4as,8ar,9ar)-3,8a-dimethyl-5-methylene-3a,4,4a,6,7,8,9,9a-octahydro-3h-benzo[f]benzofuran-2-one (PubChem CID 474517) has the molecular formula C15H22O2 and a molecular weight of 234.33 g/mol. Its IUPAC name is (3aR,4aS,8aR,9aR)-3,8a-dimethyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(3Ar,4as,8ar,9ar)-3,8a-dimethyl-5-methylene-3a,4,4a,6,7,8,9,9a-octahydro-3h-benzo[f]benzofuran-2-one
PubChem CID474517
Molecular FormulaC15H22O2
Molecular Weight234.33 g/mol
Exact Mass234.16
IUPAC Name(3aR,4aS,8aR,9aR)-3,8a-dimethyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
SMILESCC1[C@H]2C[C@H]3C(=C)CCC[C@@]3(C[C@H]2OC1=O)C
InChIInChI=1S/C15H22O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h10-13H,1,4-8H2,2-3H3/t10?,11-,12+,13-,15-/m1/s1
InChIKeyYYJRTJYCOMIDIC-CBPAIQIRSA-N
XLogP3.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity373

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.33
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3Ar,4as,8ar,9ar)-3,8a-dimethyl-5-methylene-3a,4,4a,6,7,8,9,9a-octahydro-3h-benzo[f]benzofuran-2-one with MolForge

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Related Compounds

(+)-Isoalantolactone
CID 73285
Reynosin
CID 482788
6-Hydroxy-5a-methyl-3,9-dimethylidenedecahydronaphtho[1,2-b]furan-2(3h)-one
CID 98958
Isohelenin
CID 605266
Cadabicilone
CID 325292
Saussurea lactone
CID 556963
3,8a-Dimethyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one
CID 5104810
Isoalloalantolactone
CID 182421
Dihydroreynosin
CID 189086
Critonilide
CID 325063
beta-Cyclocostunolide
CID 442192
Naphtho[2,3-b]furan-2(3H)-one, decahydro-7-hydroxy-8a-methyl-3,5-dimethylene-
CID 457941

Frequently Asked Questions

What is the IUPAC name of (3Ar,4as,8ar,9ar)-3,8a-dimethyl-5-methylene-3a,4,4a,6,7,8,9,9a-octahydro-3h-benzo[f]benzofuran-2-one?
The IUPAC name of (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) is (3aR,4aS,8aR,9aR)-3,8a-dimethyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one.
What is the SMILES notation for (3Ar,4as,8ar,9ar)-3,8a-dimethyl-5-methylene-3a,4,4a,6,7,8,9,9a-octahydro-3h-benzo[f]benzofuran-2-one?
The canonical SMILES for (3Ar,4as,8ar,9ar)-3,8a-dimethyl-5-methylene-3a,4,4a,6,7,8,9,9a-octahydro-3h-benzo[f]benzofuran-2-one is CC1[C@H]2C[C@H]3C(=C)CCC[C@@]3(C[C@H]2OC1=O)C.
What is the InChIKey of (3Ar,4as,8ar,9ar)-3,8a-dimethyl-5-methylene-3a,4,4a,6,7,8,9,9a-octahydro-3h-benzo[f]benzofuran-2-one?
The InChIKey is YYJRTJYCOMIDIC-CBPAIQIRSA-N. The full InChI is InChI=1S/C15H22O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h10-13H,1,4-8H2,2-3H3/t10?,11-,12+,13-,15-/m1/s1.
What are the key properties of (3Ar,4as,8ar,9ar)-3,8a-dimethyl-5-methylene-3a,4,4a,6,7,8,9,9a-octahydro-3h-benzo[f]benzofuran-2-one?
(3Ar,4as,8ar,9ar)-3,8a-dimethyl-5-methylene-3a,4,4a,6,7,8,9,9a-octahydro-3h-benzo[f]benzofuran-2-one has a molecular weight of 234.33 g/mol, XLogP of 3.50, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Ar,4as,8ar,9ar)-3,8a-dimethyl-5-methylene-3a,4,4a,6,7,8,9,9a-octahydro-3h-benzo[f]benzofuran-2-one is sourced from PubChem (CID 474517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).