(3aR,5aR,9aS,9bR)-3a,6,6,9a-tetramethyl-4,5,5a,8,9,9b-hexahydro-1H-benzo[e][1]benzofuran-2,7-dione

C16H24O3 — CID 12993405

IUPAC(3aR,5aR,9aS,9bR)-3a,6,6,9a-tetramethyl-4,5,5a,8,9,9b-hexahydro-1H-benzo[e][1]benzofuran-2,7-dione
SMILESCC1(C)C(=O)CC[C@]2(C)[C@H]3CC(=O)O[C@]3(C)CC[C@@H]12
InChIInChI=1S/C16H24O3/c1-14(2)10-5-8-16(4)11(9-13(18)19-16)15(10,3)7-6-12(14)17/h10-11H,5-9H2,1-4H3/t10-,11+,15-,16+/m0/s1
InChIKeyJQBCYOREBVVBBP-KTQGLZRJSA-N
MW264.36 g/mol
LogP3.11
Rot. Bonds

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

(3aR,5aR,9aS,9bR)-3a,6,6,9a-tetramethyl-4,5,5a,8,9,9b-hexahydro-1H-benzo[e][1]benzofuran-2,7-dione (PubChem CID 12993405) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is (3aR,5aR,9aS,9bR)-3a,6,6,9a-tetramethyl-4,5,5a,8,9,9b-hexahydro-1H-benzo[e][1]benzofuran-2,7-dione.

Molecular Properties

Compound Name(3aR,5aR,9aS,9bR)-3a,6,6,9a-tetramethyl-4,5,5a,8,9,9b-hexahydro-1H-benzo[e][1]benzofuran-2,7-dione
PubChem CID12993405
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name(3aR,5aR,9aS,9bR)-3a,6,6,9a-tetramethyl-4,5,5a,8,9,9b-hexahydro-1H-benzo[e][1]benzofuran-2,7-dione
SMILESCC1(C)C(=O)CC[C@]2(C)[C@H]3CC(=O)O[C@]3(C)CC[C@@H]12
InChIInChI=1S/C16H24O3/c1-14(2)10-5-8-16(4)11(9-13(18)19-16)15(10,3)7-6-12(14)17/h10-11H,5-9H2,1-4H3/t10-,11+,15-,16+/m0/s1
InChIKeyJQBCYOREBVVBBP-KTQGLZRJSA-N
XLogP3.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aR,5aR,9aS,9bR)-3a,6,6,9a-tetramethyl-4,5,5a,8,9,9b-hexahydro-1H-benzo[e][1]benzofuran-2,7-dione 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-4,5,5a,8,9,9b-hexahydro-1H-benzo[e][1]benzofuran-2,7-dione?
The IUPAC name of (3aR,5aR,9aS,9bR)-3a,6,6,9a-tetramethyl-4,5,5a,8,9,9b-hexahydro-1H-benzo[e][1]benzofuran-2,7-dione (CID 12993405) is (3aR,5aR,9aS,9bR)-3a,6,6,9a-tetramethyl-4,5,5a,8,9,9b-hexahydro-1H-benzo[e][1]benzofuran-2,7-dione.
What is the SMILES notation for (3aR,5aR,9aS,9bR)-3a,6,6,9a-tetramethyl-4,5,5a,8,9,9b-hexahydro-1H-benzo[e][1]benzofuran-2,7-dione?
The canonical SMILES for (3aR,5aR,9aS,9bR)-3a,6,6,9a-tetramethyl-4,5,5a,8,9,9b-hexahydro-1H-benzo[e][1]benzofuran-2,7-dione is CC1(C)C(=O)CC[C@]2(C)[C@H]3CC(=O)O[C@]3(C)CC[C@@H]12.
What is the InChIKey of (3aR,5aR,9aS,9bR)-3a,6,6,9a-tetramethyl-4,5,5a,8,9,9b-hexahydro-1H-benzo[e][1]benzofuran-2,7-dione?
The InChIKey is JQBCYOREBVVBBP-KTQGLZRJSA-N. The full InChI is InChI=1S/C16H24O3/c1-14(2)10-5-8-16(4)11(9-13(18)19-16)15(10,3)7-6-12(14)17/h10-11H,5-9H2,1-4H3/t10-,11+,15-,16+/m0/s1.
What are the key properties of (3aR,5aR,9aS,9bR)-3a,6,6,9a-tetramethyl-4,5,5a,8,9,9b-hexahydro-1H-benzo[e][1]benzofuran-2,7-dione?
(3aR,5aR,9aS,9bR)-3a,6,6,9a-tetramethyl-4,5,5a,8,9,9b-hexahydro-1H-benzo[e][1]benzofuran-2,7-dione has a molecular weight of 264.36 g/mol, XLogP of 3.11, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5aR,9aS,9bR)-3a,6,6,9a-tetramethyl-4,5,5a,8,9,9b-hexahydro-1H-benzo[e][1]benzofuran-2,7-dione is sourced from PubChem (CID 12993405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).