(3S,3aS,5aS,9S,9aS,9bS)-3,5a,9-trimethyl-3a,4,5,6,7,9,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2,8-dione

C15H22O3 — CID 10977881

IUPAC(3S,3aS,5aS,9S,9aS,9bS)-3,5a,9-trimethyl-3a,4,5,6,7,9,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2,8-dione
SMILESC[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)CCC(=O)[C@@H](C)[C@H]21
InChIInChI=1S/C15H22O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h8-10,12-13H,4-7H2,1-3H3/t8-,9+,10-,12+,13-,15-/m0/s1
InChIKeyBXRGGUXPWTWACZ-KHYORFNHSA-N
MW250.34 g/mol
LogP2.58
Rot. Bonds

About (3S,3aS,5aS,9S,9aS,9bS)-3,5a,9-trimethyl-3a,4,5,6,7,9,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2,8-dione

(3S,3aS,5aS,9S,9aS,9bS)-3,5a,9-trimethyl-3a,4,5,6,7,9,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2,8-dione (PubChem CID 10977881) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (3S,3aS,5aS,9S,9aS,9bS)-3,5a,9-trimethyl-3a,4,5,6,7,9,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2,8-dione.

Molecular Properties

Compound Name(3S,3aS,5aS,9S,9aS,9bS)-3,5a,9-trimethyl-3a,4,5,6,7,9,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2,8-dione
PubChem CID10977881
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(3S,3aS,5aS,9S,9aS,9bS)-3,5a,9-trimethyl-3a,4,5,6,7,9,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2,8-dione
SMILESC[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)CCC(=O)[C@@H](C)[C@H]21
InChIInChI=1S/C15H22O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h8-10,12-13H,4-7H2,1-3H3/t8-,9+,10-,12+,13-,15-/m0/s1
InChIKeyBXRGGUXPWTWACZ-KHYORFNHSA-N
XLogP2.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S,3aS,5aS,9S,9aS,9bS)-3,5a,9-trimethyl-3a,4,5,6,7,9,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2,8-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 (3S,3aS,5aS,9S,9aS,9bS)-3,5a,9-trimethyl-3a,4,5,6,7,9,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2,8-dione?
The IUPAC name of (3S,3aS,5aS,9S,9aS,9bS)-3,5a,9-trimethyl-3a,4,5,6,7,9,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2,8-dione (CID 10977881) is (3S,3aS,5aS,9S,9aS,9bS)-3,5a,9-trimethyl-3a,4,5,6,7,9,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2,8-dione.
What is the SMILES notation for (3S,3aS,5aS,9S,9aS,9bS)-3,5a,9-trimethyl-3a,4,5,6,7,9,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2,8-dione?
The canonical SMILES for (3S,3aS,5aS,9S,9aS,9bS)-3,5a,9-trimethyl-3a,4,5,6,7,9,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2,8-dione is C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)CCC(=O)[C@@H](C)[C@H]21.
What is the InChIKey of (3S,3aS,5aS,9S,9aS,9bS)-3,5a,9-trimethyl-3a,4,5,6,7,9,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2,8-dione?
The InChIKey is BXRGGUXPWTWACZ-KHYORFNHSA-N. The full InChI is InChI=1S/C15H22O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h8-10,12-13H,4-7H2,1-3H3/t8-,9+,10-,12+,13-,15-/m0/s1.
What are the key properties of (3S,3aS,5aS,9S,9aS,9bS)-3,5a,9-trimethyl-3a,4,5,6,7,9,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2,8-dione?
(3S,3aS,5aS,9S,9aS,9bS)-3,5a,9-trimethyl-3a,4,5,6,7,9,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2,8-dione has a molecular weight of 250.34 g/mol, XLogP of 2.58, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,5aS,9S,9aS,9bS)-3,5a,9-trimethyl-3a,4,5,6,7,9,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2,8-dione is sourced from PubChem (CID 10977881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).