(4aR,8aS,9aS)-4a,8,8-trimethyl-5,6,7,8a,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one

C15H22O2 — CID 11183918

IUPAC(4aR,8aS,9aS)-4a,8,8-trimethyl-5,6,7,8a,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one
SMILESCC1(C)CCC[C@]2(C)CC3=CC(=O)O[C@H]3C[C@@H]12
InChIInChI=1S/C15H22O2/c1-14(2)5-4-6-15(3)9-10-7-13(16)17-11(10)8-12(14)15/h7,11-12H,4-6,8-9H2,1-3H3/t11-,12-,15+/m0/s1
InChIKeyXHTAPYZNZCPABM-SLEUVZQESA-N
MW234.34 g/mol
LogP3.46
Rot. Bonds

About (4aR,8aS,9aS)-4a,8,8-trimethyl-5,6,7,8a,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one

(4aR,8aS,9aS)-4a,8,8-trimethyl-5,6,7,8a,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one (PubChem CID 11183918) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (4aR,8aS,9aS)-4a,8,8-trimethyl-5,6,7,8a,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(4aR,8aS,9aS)-4a,8,8-trimethyl-5,6,7,8a,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one
PubChem CID11183918
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(4aR,8aS,9aS)-4a,8,8-trimethyl-5,6,7,8a,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one
SMILESCC1(C)CCC[C@]2(C)CC3=CC(=O)O[C@H]3C[C@@H]12
InChIInChI=1S/C15H22O2/c1-14(2)5-4-6-15(3)9-10-7-13(16)17-11(10)8-12(14)15/h7,11-12H,4-6,8-9H2,1-3H3/t11-,12-,15+/m0/s1
InChIKeyXHTAPYZNZCPABM-SLEUVZQESA-N
XLogP3.46
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 ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4aR,8aS,9aS)-4a,8,8-trimethyl-5,6,7,8a,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-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

(3aR,3bR,5aR,9aS,9bS)-3b,6,6,9a-tetramethyl-3a,4,5,5a,7,8,9,9b,10,11-decahydronaphtho[1,2-g][1]benzofuran-2-one
CID 162992082
4,4-dimethyl-5,6,7,7a-tetrahydro-1-benzofuran-2-one
CID 86049416
methyl 4a,8,8-trimethyl-3-oxo-2,4,5,6,7,8a-hexahydro-1H-naphthalene-2-carboxylate
CID 22074103
(3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-2-ol
CID 71553283
(2R)-3-[2-[(4aS,8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-2-hydroxy-2H-furan-5-one
CID 162978665
(NZ)-N-[(3aS,7aS)-4,4,7a-trimethyl-1,3,3a,5,6,7-hexahydroinden-2-ylidene]hydroxylamine
CID 71553284
5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-2-one
CID 12742959
(4S,5aS,9aR)-1,4-dihydroxy-6,6,9a-trimethyl-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-3-one
CID 42621023
(3S,4aS,4bS,8aS)-3,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one
CID 10978226
(1R,8S)-3,4-dihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-15-one
CID 6324890
(1R,13S)-3,7-dimethoxy-14,14-dimethyl-5-oxo-8-propan-2-yl-4,6,19-trioxa-5-azoniapentacyclo[9.6.2.01,13.02,10.03,7]nonadeca-2(10),8-dien-18-one
CID 135037639
(4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-2-yl)methanol
CID 78109943

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS,9aS)-4a,8,8-trimethyl-5,6,7,8a,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one?
The IUPAC name of (4aR,8aS,9aS)-4a,8,8-trimethyl-5,6,7,8a,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one (CID 11183918) is (4aR,8aS,9aS)-4a,8,8-trimethyl-5,6,7,8a,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one.
What is the SMILES notation for (4aR,8aS,9aS)-4a,8,8-trimethyl-5,6,7,8a,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one?
The canonical SMILES for (4aR,8aS,9aS)-4a,8,8-trimethyl-5,6,7,8a,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one is CC1(C)CCC[C@]2(C)CC3=CC(=O)O[C@H]3C[C@@H]12.
What is the InChIKey of (4aR,8aS,9aS)-4a,8,8-trimethyl-5,6,7,8a,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one?
The InChIKey is XHTAPYZNZCPABM-SLEUVZQESA-N. The full InChI is InChI=1S/C15H22O2/c1-14(2)5-4-6-15(3)9-10-7-13(16)17-11(10)8-12(14)15/h7,11-12H,4-6,8-9H2,1-3H3/t11-,12-,15+/m0/s1.
What are the key properties of (4aR,8aS,9aS)-4a,8,8-trimethyl-5,6,7,8a,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one?
(4aR,8aS,9aS)-4a,8,8-trimethyl-5,6,7,8a,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one has a molecular weight of 234.34 g/mol, XLogP of 3.46, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS,9aS)-4a,8,8-trimethyl-5,6,7,8a,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one is sourced from PubChem (CID 11183918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).