(1aS,4aS,7aR,7bR)-3,3,5,7b-tetramethyl-1a,2,4,4a,7,7a-hexahydro-1H-cyclopropa[e]azulene

C15H24 — CID 101078513

IUPAC(1aS,4aS,7aR,7bR)-3,3,5,7b-tetramethyl-1a,2,4,4a,7,7a-hexahydro-1H-cyclopropa[e]azulene
SMILESCC1=CC[C@@H]2[C@@H]1CC(C)(C)C[C@H]1C[C@]12C
InChIInChI=1S/C15H24/c1-10-5-6-13-12(10)9-14(2,3)7-11-8-15(11,13)4/h5,11-13H,6-9H2,1-4H3/t11-,12+,13+,15+/m0/s1
InChIKeyLOWGZUQIXFZBPD-KYEXWDHISA-N
MW204.36 g/mol
LogP4.41
Rot. Bonds

About (1aS,4aS,7aR,7bR)-3,3,5,7b-tetramethyl-1a,2,4,4a,7,7a-hexahydro-1H-cyclopropa[e]azulene

(1aS,4aS,7aR,7bR)-3,3,5,7b-tetramethyl-1a,2,4,4a,7,7a-hexahydro-1H-cyclopropa[e]azulene (PubChem CID 101078513) has the molecular formula C15H24 and a molecular weight of 204.36 g/mol. Its IUPAC name is (1aS,4aS,7aR,7bR)-3,3,5,7b-tetramethyl-1a,2,4,4a,7,7a-hexahydro-1H-cyclopropa[e]azulene.

Molecular Properties

Compound Name(1aS,4aS,7aR,7bR)-3,3,5,7b-tetramethyl-1a,2,4,4a,7,7a-hexahydro-1H-cyclopropa[e]azulene
PubChem CID101078513
Molecular FormulaC15H24
Molecular Weight204.36 g/mol
Exact Mass204.19
IUPAC Name(1aS,4aS,7aR,7bR)-3,3,5,7b-tetramethyl-1a,2,4,4a,7,7a-hexahydro-1H-cyclopropa[e]azulene
SMILESCC1=CC[C@@H]2[C@@H]1CC(C)(C)C[C@H]1C[C@]12C
InChIInChI=1S/C15H24/c1-10-5-6-13-12(10)9-14(2,3)7-11-8-15(11,13)4/h5,11-13H,6-9H2,1-4H3/t11-,12+,13+,15+/m0/s1
InChIKeyLOWGZUQIXFZBPD-KYEXWDHISA-N
XLogP4.41
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 ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (1aS,4aS,7aR,7bR)-3,3,5,7b-tetramethyl-1a,2,4,4a,7,7a-hexahydro-1H-cyclopropa[e]azulene with MolForge

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Related Compounds

3-Carene
CID 26049
(+)-3-Carene
CID 443156
(-)-3-Carene
CID 442461
2-Carene, (+)-
CID 78249
(-)-alpha-Gurjunene
CID 15560276
2-Carene
CID 79044
1H-Cycloprop(e)azulene, 1a,2,3,4,4a,5,6,7b-octahydro-1,1,4,7-tetramethyl-, (1aR,4R,4aR,7bS)-
CID 521243
Daucene
CID 177773
Bicyclogermacrene
CID 13894537
beta-Gurjunene
CID 6450812
Sesquithujene
CID 25147318
(4alpha,5beta,6alpha,7alpha,10alpha)-1-Aromadendrene
CID 579031

Frequently Asked Questions

What is the IUPAC name of (1aS,4aS,7aR,7bR)-3,3,5,7b-tetramethyl-1a,2,4,4a,7,7a-hexahydro-1H-cyclopropa[e]azulene?
The IUPAC name of (1aS,4aS,7aR,7bR)-3,3,5,7b-tetramethyl-1a,2,4,4a,7,7a-hexahydro-1H-cyclopropa[e]azulene (CID 101078513) is (1aS,4aS,7aR,7bR)-3,3,5,7b-tetramethyl-1a,2,4,4a,7,7a-hexahydro-1H-cyclopropa[e]azulene.
What is the SMILES notation for (1aS,4aS,7aR,7bR)-3,3,5,7b-tetramethyl-1a,2,4,4a,7,7a-hexahydro-1H-cyclopropa[e]azulene?
The canonical SMILES for (1aS,4aS,7aR,7bR)-3,3,5,7b-tetramethyl-1a,2,4,4a,7,7a-hexahydro-1H-cyclopropa[e]azulene is CC1=CC[C@@H]2[C@@H]1CC(C)(C)C[C@H]1C[C@]12C.
What is the InChIKey of (1aS,4aS,7aR,7bR)-3,3,5,7b-tetramethyl-1a,2,4,4a,7,7a-hexahydro-1H-cyclopropa[e]azulene?
The InChIKey is LOWGZUQIXFZBPD-KYEXWDHISA-N. The full InChI is InChI=1S/C15H24/c1-10-5-6-13-12(10)9-14(2,3)7-11-8-15(11,13)4/h5,11-13H,6-9H2,1-4H3/t11-,12+,13+,15+/m0/s1.
What are the key properties of (1aS,4aS,7aR,7bR)-3,3,5,7b-tetramethyl-1a,2,4,4a,7,7a-hexahydro-1H-cyclopropa[e]azulene?
(1aS,4aS,7aR,7bR)-3,3,5,7b-tetramethyl-1a,2,4,4a,7,7a-hexahydro-1H-cyclopropa[e]azulene has a molecular weight of 204.36 g/mol, XLogP of 4.41, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,4aS,7aR,7bR)-3,3,5,7b-tetramethyl-1a,2,4,4a,7,7a-hexahydro-1H-cyclopropa[e]azulene is sourced from PubChem (CID 101078513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).