(4aS)-3,5,5,9-tetramethyl-1,2,4a,6,7,8-hexahydrobenzo[7]annulene

C15H24 — CID 24798710

IUPAC(4aS)-3,5,5,9-tetramethyl-1,2,4a,6,7,8-hexahydrobenzo[7]annulene
SMILESCC1=C[C@@H]2C(=C(C)CCCC2(C)C)CC1
InChIInChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,14H,5-9H2,1-4H3/t14-/m1/s1
InChIKeyLCOSCMLXPAQCLQ-CQSZACIVSA-N
MW204.36 g/mol
LogP4.87
Rot. Bonds

About (4aS)-3,5,5,9-tetramethyl-1,2,4a,6,7,8-hexahydrobenzo[7]annulene

(4aS)-3,5,5,9-tetramethyl-1,2,4a,6,7,8-hexahydrobenzo[7]annulene (PubChem CID 24798710) has the molecular formula C15H24 and a molecular weight of 204.36 g/mol. Its IUPAC name is (4aS)-3,5,5,9-tetramethyl-1,2,4a,6,7,8-hexahydrobenzo[7]annulene.

Molecular Properties

Compound Name(4aS)-3,5,5,9-tetramethyl-1,2,4a,6,7,8-hexahydrobenzo[7]annulene
PubChem CID24798710
Molecular FormulaC15H24
Molecular Weight204.36 g/mol
Exact Mass204.19
IUPAC Name(4aS)-3,5,5,9-tetramethyl-1,2,4a,6,7,8-hexahydrobenzo[7]annulene
SMILESCC1=C[C@@H]2C(=C(C)CCCC2(C)C)CC1
InChIInChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,14H,5-9H2,1-4H3/t14-/m1/s1
InChIKeyLCOSCMLXPAQCLQ-CQSZACIVSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (4aS)-3,5,5,9-tetramethyl-1,2,4a,6,7,8-hexahydrobenzo[7]annulene?
The IUPAC name of (4aS)-3,5,5,9-tetramethyl-1,2,4a,6,7,8-hexahydrobenzo[7]annulene (CID 24798710) is (4aS)-3,5,5,9-tetramethyl-1,2,4a,6,7,8-hexahydrobenzo[7]annulene.
What is the SMILES notation for (4aS)-3,5,5,9-tetramethyl-1,2,4a,6,7,8-hexahydrobenzo[7]annulene?
The canonical SMILES for (4aS)-3,5,5,9-tetramethyl-1,2,4a,6,7,8-hexahydrobenzo[7]annulene is CC1=C[C@@H]2C(=C(C)CCCC2(C)C)CC1.
What is the InChIKey of (4aS)-3,5,5,9-tetramethyl-1,2,4a,6,7,8-hexahydrobenzo[7]annulene?
The InChIKey is LCOSCMLXPAQCLQ-CQSZACIVSA-N. The full InChI is InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,14H,5-9H2,1-4H3/t14-/m1/s1.
What are the key properties of (4aS)-3,5,5,9-tetramethyl-1,2,4a,6,7,8-hexahydrobenzo[7]annulene?
(4aS)-3,5,5,9-tetramethyl-1,2,4a,6,7,8-hexahydrobenzo[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)-3,5,5,9-tetramethyl-1,2,4a,6,7,8-hexahydrobenzo[7]annulene is sourced from PubChem (CID 24798710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).