(1aS,4aS,7S,7aR,7bS)-1,1,4,7-tetramethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulene

C15H24 — CID 162960557

IUPAC(1aS,4aS,7S,7aR,7bS)-1,1,4,7-tetramethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulene
SMILESCC1=CC[C@H]2[C@H]([C@H]3[C@@H]1CC[C@@H]3C)C2(C)C
InChIInChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h6,10-14H,5,7-8H2,1-4H3/t10-,11+,12-,13+,14+/m0/s1
InChIKeyDJAYTQZJAJXFDU-MEBFFEOJSA-N
MW204.36 g/mol
LogP4.27
Rot. Bonds

About (1aS,4aS,7S,7aR,7bS)-1,1,4,7-tetramethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulene

(1aS,4aS,7S,7aR,7bS)-1,1,4,7-tetramethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulene (PubChem CID 162960557) has the molecular formula C15H24 and a molecular weight of 204.36 g/mol. Its IUPAC name is (1aS,4aS,7S,7aR,7bS)-1,1,4,7-tetramethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulene.

Molecular Properties

Compound Name(1aS,4aS,7S,7aR,7bS)-1,1,4,7-tetramethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulene
PubChem CID162960557
Molecular FormulaC15H24
Molecular Weight204.36 g/mol
Exact Mass204.19
IUPAC Name(1aS,4aS,7S,7aR,7bS)-1,1,4,7-tetramethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulene
SMILESCC1=CC[C@H]2[C@H]([C@H]3[C@@H]1CC[C@@H]3C)C2(C)C
InChIInChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h6,10-14H,5,7-8H2,1-4H3/t10-,11+,12-,13+,14+/m0/s1
InChIKeyDJAYTQZJAJXFDU-MEBFFEOJSA-N
XLogP4.27
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 ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (1aS,4aS,7S,7aR,7bS)-1,1,4,7-tetramethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulene with MolForge

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Related Compounds

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CID 91746456
(1aR,4aR,7R,7bS)-1,1,7-trimethyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene
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Frequently Asked Questions

What is the IUPAC name of (1aS,4aS,7S,7aR,7bS)-1,1,4,7-tetramethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulene?
The IUPAC name of (1aS,4aS,7S,7aR,7bS)-1,1,4,7-tetramethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulene (CID 162960557) is (1aS,4aS,7S,7aR,7bS)-1,1,4,7-tetramethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulene.
What is the SMILES notation for (1aS,4aS,7S,7aR,7bS)-1,1,4,7-tetramethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulene?
The canonical SMILES for (1aS,4aS,7S,7aR,7bS)-1,1,4,7-tetramethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulene is CC1=CC[C@H]2[C@H]([C@H]3[C@@H]1CC[C@@H]3C)C2(C)C.
What is the InChIKey of (1aS,4aS,7S,7aR,7bS)-1,1,4,7-tetramethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulene?
The InChIKey is DJAYTQZJAJXFDU-MEBFFEOJSA-N. The full InChI is InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h6,10-14H,5,7-8H2,1-4H3/t10-,11+,12-,13+,14+/m0/s1.
What are the key properties of (1aS,4aS,7S,7aR,7bS)-1,1,4,7-tetramethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulene?
(1aS,4aS,7S,7aR,7bS)-1,1,4,7-tetramethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulene has a molecular weight of 204.36 g/mol, XLogP of 4.27, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,4aS,7S,7aR,7bS)-1,1,4,7-tetramethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulene is sourced from PubChem (CID 162960557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).