(4aS)-4,4,4a,7-tetramethyl-3,5,8,9-tetrahydro-2H-benzo[7]annulene

C15H24 — CID 15409431

IUPAC(4aS)-4,4,4a,7-tetramethyl-3,5,8,9-tetrahydro-2H-benzo[7]annulene
SMILESCC1=CC[C@]2(C)C(=CCCC2(C)C)CC1
InChIInChI=1S/C15H24/c1-12-7-8-13-6-5-10-14(2,3)15(13,4)11-9-12/h6,9H,5,7-8,10-11H2,1-4H3/t15-/m1/s1
InChIKeyHIGJBMFZAPBLEG-OAHLLOKOSA-N
MW204.36 g/mol
LogP4.87
Rot. Bonds

About (4aS)-4,4,4a,7-tetramethyl-3,5,8,9-tetrahydro-2H-benzo[7]annulene

(4aS)-4,4,4a,7-tetramethyl-3,5,8,9-tetrahydro-2H-benzo[7]annulene (PubChem CID 15409431) has the molecular formula C15H24 and a molecular weight of 204.36 g/mol. Its IUPAC name is (4aS)-4,4,4a,7-tetramethyl-3,5,8,9-tetrahydro-2H-benzo[7]annulene.

Molecular Properties

Compound Name(4aS)-4,4,4a,7-tetramethyl-3,5,8,9-tetrahydro-2H-benzo[7]annulene
PubChem CID15409431
Molecular FormulaC15H24
Molecular Weight204.36 g/mol
Exact Mass204.19
IUPAC Name(4aS)-4,4,4a,7-tetramethyl-3,5,8,9-tetrahydro-2H-benzo[7]annulene
SMILESCC1=CC[C@]2(C)C(=CCCC2(C)C)CC1
InChIInChI=1S/C15H24/c1-12-7-8-13-6-5-10-14(2,3)15(13,4)11-9-12/h6,9H,5,7-8,10-11H2,1-4H3/t15-/m1/s1
InChIKeyHIGJBMFZAPBLEG-OAHLLOKOSA-N
XLogP4.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.36
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (4aS)-4,4,4a,7-tetramethyl-3,5,8,9-tetrahydro-2H-benzo[7]annulene 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)-4,4,4a,7-tetramethyl-3,5,8,9-tetrahydro-2H-benzo[7]annulene?
The IUPAC name of (4aS)-4,4,4a,7-tetramethyl-3,5,8,9-tetrahydro-2H-benzo[7]annulene (CID 15409431) is (4aS)-4,4,4a,7-tetramethyl-3,5,8,9-tetrahydro-2H-benzo[7]annulene.
What is the SMILES notation for (4aS)-4,4,4a,7-tetramethyl-3,5,8,9-tetrahydro-2H-benzo[7]annulene?
The canonical SMILES for (4aS)-4,4,4a,7-tetramethyl-3,5,8,9-tetrahydro-2H-benzo[7]annulene is CC1=CC[C@]2(C)C(=CCCC2(C)C)CC1.
What is the InChIKey of (4aS)-4,4,4a,7-tetramethyl-3,5,8,9-tetrahydro-2H-benzo[7]annulene?
The InChIKey is HIGJBMFZAPBLEG-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H24/c1-12-7-8-13-6-5-10-14(2,3)15(13,4)11-9-12/h6,9H,5,7-8,10-11H2,1-4H3/t15-/m1/s1.
What are the key properties of (4aS)-4,4,4a,7-tetramethyl-3,5,8,9-tetrahydro-2H-benzo[7]annulene?
(4aS)-4,4,4a,7-tetramethyl-3,5,8,9-tetrahydro-2H-benzo[7]annulene has a molecular weight of 204.36 g/mol, XLogP of 4.87, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-4,4,4a,7-tetramethyl-3,5,8,9-tetrahydro-2H-benzo[7]annulene is sourced from PubChem (CID 15409431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).