(4aS,6R,9aR)-2,6,9,9-tetramethyl-4,4a,6,7,8,9a-hexahydro-3H-benzo[7]annulen-5-one

C15H24O — CID 11053192

IUPAC(4aS,6R,9aR)-2,6,9,9-tetramethyl-4,4a,6,7,8,9a-hexahydro-3H-benzo[7]annulen-5-one
SMILESCC1=C[C@@H]2[C@H](CC1)C(=O)[C@H](C)CCC2(C)C
InChIInChI=1S/C15H24O/c1-10-5-6-12-13(9-10)15(3,4)8-7-11(2)14(12)16/h9,11-13H,5-8H2,1-4H3/t11-,12+,13-/m1/s1
InChIKeyZZXSOTFSRRQFBG-FRRDWIJNSA-N
MW220.36 g/mol
LogP3.98
Rot. Bonds

About (4aS,6R,9aR)-2,6,9,9-tetramethyl-4,4a,6,7,8,9a-hexahydro-3H-benzo[7]annulen-5-one

(4aS,6R,9aR)-2,6,9,9-tetramethyl-4,4a,6,7,8,9a-hexahydro-3H-benzo[7]annulen-5-one (PubChem CID 11053192) has the molecular formula C15H24O and a molecular weight of 220.36 g/mol. Its IUPAC name is (4aS,6R,9aR)-2,6,9,9-tetramethyl-4,4a,6,7,8,9a-hexahydro-3H-benzo[7]annulen-5-one.

Molecular Properties

Compound Name(4aS,6R,9aR)-2,6,9,9-tetramethyl-4,4a,6,7,8,9a-hexahydro-3H-benzo[7]annulen-5-one
PubChem CID11053192
Molecular FormulaC15H24O
Molecular Weight220.36 g/mol
Exact Mass220.18
IUPAC Name(4aS,6R,9aR)-2,6,9,9-tetramethyl-4,4a,6,7,8,9a-hexahydro-3H-benzo[7]annulen-5-one
SMILESCC1=C[C@@H]2[C@H](CC1)C(=O)[C@H](C)CCC2(C)C
InChIInChI=1S/C15H24O/c1-10-5-6-12-13(9-10)15(3,4)8-7-11(2)14(12)16/h9,11-13H,5-8H2,1-4H3/t11-,12+,13-/m1/s1
InChIKeyZZXSOTFSRRQFBG-FRRDWIJNSA-N
XLogP3.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (4aS,6R,9aR)-2,6,9,9-tetramethyl-4,4a,6,7,8,9a-hexahydro-3H-benzo[7]annulen-5-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 (4aS,6R,9aR)-2,6,9,9-tetramethyl-4,4a,6,7,8,9a-hexahydro-3H-benzo[7]annulen-5-one?
The IUPAC name of (4aS,6R,9aR)-2,6,9,9-tetramethyl-4,4a,6,7,8,9a-hexahydro-3H-benzo[7]annulen-5-one (CID 11053192) is (4aS,6R,9aR)-2,6,9,9-tetramethyl-4,4a,6,7,8,9a-hexahydro-3H-benzo[7]annulen-5-one.
What is the SMILES notation for (4aS,6R,9aR)-2,6,9,9-tetramethyl-4,4a,6,7,8,9a-hexahydro-3H-benzo[7]annulen-5-one?
The canonical SMILES for (4aS,6R,9aR)-2,6,9,9-tetramethyl-4,4a,6,7,8,9a-hexahydro-3H-benzo[7]annulen-5-one is CC1=C[C@@H]2[C@H](CC1)C(=O)[C@H](C)CCC2(C)C.
What is the InChIKey of (4aS,6R,9aR)-2,6,9,9-tetramethyl-4,4a,6,7,8,9a-hexahydro-3H-benzo[7]annulen-5-one?
The InChIKey is ZZXSOTFSRRQFBG-FRRDWIJNSA-N. The full InChI is InChI=1S/C15H24O/c1-10-5-6-12-13(9-10)15(3,4)8-7-11(2)14(12)16/h9,11-13H,5-8H2,1-4H3/t11-,12+,13-/m1/s1.
What are the key properties of (4aS,6R,9aR)-2,6,9,9-tetramethyl-4,4a,6,7,8,9a-hexahydro-3H-benzo[7]annulen-5-one?
(4aS,6R,9aR)-2,6,9,9-tetramethyl-4,4a,6,7,8,9a-hexahydro-3H-benzo[7]annulen-5-one has a molecular weight of 220.36 g/mol, XLogP of 3.98, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6R,9aR)-2,6,9,9-tetramethyl-4,4a,6,7,8,9a-hexahydro-3H-benzo[7]annulen-5-one is sourced from PubChem (CID 11053192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).