(3aR,5aR,9aS,9bR)-3a,6,6,9a-tetramethyl-1,2,4,5,5a,8,9,9b-octahydrobenzo[e][1]benzofuran-7-one

C16H26O2 — CID 12993401

IUPAC(3aR,5aR,9aS,9bR)-3a,6,6,9a-tetramethyl-1,2,4,5,5a,8,9,9b-octahydrobenzo[e][1]benzofuran-7-one
SMILESCC1(C)C(=O)CC[C@]2(C)[C@H]3CCO[C@]3(C)CC[C@@H]12
InChIInChI=1S/C16H26O2/c1-14(2)11-5-9-16(4)12(7-10-18-16)15(11,3)8-6-13(14)17/h11-12H,5-10H2,1-4H3/t11-,12+,15-,16+/m0/s1
InChIKeyMNSJQQBNAHEJMK-SHUKQUCYSA-N
MW250.38 g/mol
LogP3.59
Rot. Bonds

About (3aR,5aR,9aS,9bR)-3a,6,6,9a-tetramethyl-1,2,4,5,5a,8,9,9b-octahydrobenzo[e][1]benzofuran-7-one

(3aR,5aR,9aS,9bR)-3a,6,6,9a-tetramethyl-1,2,4,5,5a,8,9,9b-octahydrobenzo[e][1]benzofuran-7-one (PubChem CID 12993401) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is (3aR,5aR,9aS,9bR)-3a,6,6,9a-tetramethyl-1,2,4,5,5a,8,9,9b-octahydrobenzo[e][1]benzofuran-7-one.

Molecular Properties

Compound Name(3aR,5aR,9aS,9bR)-3a,6,6,9a-tetramethyl-1,2,4,5,5a,8,9,9b-octahydrobenzo[e][1]benzofuran-7-one
PubChem CID12993401
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name(3aR,5aR,9aS,9bR)-3a,6,6,9a-tetramethyl-1,2,4,5,5a,8,9,9b-octahydrobenzo[e][1]benzofuran-7-one
SMILESCC1(C)C(=O)CC[C@]2(C)[C@H]3CCO[C@]3(C)CC[C@@H]12
InChIInChI=1S/C16H26O2/c1-14(2)11-5-9-16(4)12(7-10-18-16)15(11,3)8-6-13(14)17/h11-12H,5-10H2,1-4H3/t11-,12+,15-,16+/m0/s1
InChIKeyMNSJQQBNAHEJMK-SHUKQUCYSA-N
XLogP3.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aR,5aR,9aS,9bR)-3a,6,6,9a-tetramethyl-1,2,4,5,5a,8,9,9b-octahydrobenzo[e][1]benzofuran-7-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 (3aR,5aR,9aS,9bR)-3a,6,6,9a-tetramethyl-1,2,4,5,5a,8,9,9b-octahydrobenzo[e][1]benzofuran-7-one?
The IUPAC name of (3aR,5aR,9aS,9bR)-3a,6,6,9a-tetramethyl-1,2,4,5,5a,8,9,9b-octahydrobenzo[e][1]benzofuran-7-one (CID 12993401) is (3aR,5aR,9aS,9bR)-3a,6,6,9a-tetramethyl-1,2,4,5,5a,8,9,9b-octahydrobenzo[e][1]benzofuran-7-one.
What is the SMILES notation for (3aR,5aR,9aS,9bR)-3a,6,6,9a-tetramethyl-1,2,4,5,5a,8,9,9b-octahydrobenzo[e][1]benzofuran-7-one?
The canonical SMILES for (3aR,5aR,9aS,9bR)-3a,6,6,9a-tetramethyl-1,2,4,5,5a,8,9,9b-octahydrobenzo[e][1]benzofuran-7-one is CC1(C)C(=O)CC[C@]2(C)[C@H]3CCO[C@]3(C)CC[C@@H]12.
What is the InChIKey of (3aR,5aR,9aS,9bR)-3a,6,6,9a-tetramethyl-1,2,4,5,5a,8,9,9b-octahydrobenzo[e][1]benzofuran-7-one?
The InChIKey is MNSJQQBNAHEJMK-SHUKQUCYSA-N. The full InChI is InChI=1S/C16H26O2/c1-14(2)11-5-9-16(4)12(7-10-18-16)15(11,3)8-6-13(14)17/h11-12H,5-10H2,1-4H3/t11-,12+,15-,16+/m0/s1.
What are the key properties of (3aR,5aR,9aS,9bR)-3a,6,6,9a-tetramethyl-1,2,4,5,5a,8,9,9b-octahydrobenzo[e][1]benzofuran-7-one?
(3aR,5aR,9aS,9bR)-3a,6,6,9a-tetramethyl-1,2,4,5,5a,8,9,9b-octahydrobenzo[e][1]benzofuran-7-one has a molecular weight of 250.38 g/mol, XLogP of 3.59, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5aR,9aS,9bR)-3a,6,6,9a-tetramethyl-1,2,4,5,5a,8,9,9b-octahydrobenzo[e][1]benzofuran-7-one is sourced from PubChem (CID 12993401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).