(3S,8S,9aS)-3,5,5,8-tetramethyl-1,2,3,8,9,9a-hexahydrocyclopenta[8]annulene

C15H24 — CID 95565248

IUPAC(3S,8S,9aS)-3,5,5,8-tetramethyl-1,2,3,8,9,9a-hexahydrocyclopenta[8]annulene
SMILESC[C@@H]1C=CC(C)(C)C=C2[C@@H](CC[C@@H]2C)C1
InChIInChI=1S/C15H24/c1-11-7-8-15(3,4)10-14-12(2)5-6-13(14)9-11/h7-8,10-13H,5-6,9H2,1-4H3/t11-,12+,13+/m1/s1
InChIKeyIGOFXNITIRXFNI-AGIUHOORSA-N
MW204.36 g/mol
LogP4.58
Rot. Bonds

About (3S,8S,9aS)-3,5,5,8-tetramethyl-1,2,3,8,9,9a-hexahydrocyclopenta[8]annulene

(3S,8S,9aS)-3,5,5,8-tetramethyl-1,2,3,8,9,9a-hexahydrocyclopenta[8]annulene (PubChem CID 95565248) has the molecular formula C15H24 and a molecular weight of 204.36 g/mol. Its IUPAC name is (3S,8S,9aS)-3,5,5,8-tetramethyl-1,2,3,8,9,9a-hexahydrocyclopenta[8]annulene.

Molecular Properties

Compound Name(3S,8S,9aS)-3,5,5,8-tetramethyl-1,2,3,8,9,9a-hexahydrocyclopenta[8]annulene
PubChem CID95565248
Molecular FormulaC15H24
Molecular Weight204.36 g/mol
Exact Mass204.19
IUPAC Name(3S,8S,9aS)-3,5,5,8-tetramethyl-1,2,3,8,9,9a-hexahydrocyclopenta[8]annulene
SMILESC[C@@H]1C=CC(C)(C)C=C2[C@@H](CC[C@@H]2C)C1
InChIInChI=1S/C15H24/c1-11-7-8-15(3,4)10-14-12(2)5-6-13(14)9-11/h7-8,10-13H,5-6,9H2,1-4H3/t11-,12+,13+/m1/s1
InChIKeyIGOFXNITIRXFNI-AGIUHOORSA-N
XLogP4.58
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 ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (3S,8S,9aS)-3,5,5,8-tetramethyl-1,2,3,8,9,9a-hexahydrocyclopenta[8]annulene with MolForge

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Related Compounds

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(4S)-1,4-dimethylcyclohex-2-en-1-ol
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1,5,9-trimethyltricyclo[6.2.2.02,6]dodec-9-ene
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Frequently Asked Questions

What is the IUPAC name of (3S,8S,9aS)-3,5,5,8-tetramethyl-1,2,3,8,9,9a-hexahydrocyclopenta[8]annulene?
The IUPAC name of (3S,8S,9aS)-3,5,5,8-tetramethyl-1,2,3,8,9,9a-hexahydrocyclopenta[8]annulene (CID 95565248) is (3S,8S,9aS)-3,5,5,8-tetramethyl-1,2,3,8,9,9a-hexahydrocyclopenta[8]annulene.
What is the SMILES notation for (3S,8S,9aS)-3,5,5,8-tetramethyl-1,2,3,8,9,9a-hexahydrocyclopenta[8]annulene?
The canonical SMILES for (3S,8S,9aS)-3,5,5,8-tetramethyl-1,2,3,8,9,9a-hexahydrocyclopenta[8]annulene is C[C@@H]1C=CC(C)(C)C=C2[C@@H](CC[C@@H]2C)C1.
What is the InChIKey of (3S,8S,9aS)-3,5,5,8-tetramethyl-1,2,3,8,9,9a-hexahydrocyclopenta[8]annulene?
The InChIKey is IGOFXNITIRXFNI-AGIUHOORSA-N. The full InChI is InChI=1S/C15H24/c1-11-7-8-15(3,4)10-14-12(2)5-6-13(14)9-11/h7-8,10-13H,5-6,9H2,1-4H3/t11-,12+,13+/m1/s1.
What are the key properties of (3S,8S,9aS)-3,5,5,8-tetramethyl-1,2,3,8,9,9a-hexahydrocyclopenta[8]annulene?
(3S,8S,9aS)-3,5,5,8-tetramethyl-1,2,3,8,9,9a-hexahydrocyclopenta[8]annulene has a molecular weight of 204.36 g/mol, XLogP of 4.58, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S,9aS)-3,5,5,8-tetramethyl-1,2,3,8,9,9a-hexahydrocyclopenta[8]annulene is sourced from PubChem (CID 95565248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).