(1aS,4aS,7aS,7bR)-1,1,7-trimethyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene

C15H24 — CID 91746456

IUPAC(1aS,4aS,7aS,7bR)-1,1,7-trimethyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene
SMILESC=C1CC[C@H]2[C@@H]([C@H]3C(C)CC[C@H]13)C2(C)C
InChIInChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h10-14H,1,5-8H2,2-4H3/t10?,11-,12+,13+,14+/m1/s1
InChIKeyITYNGVSTWVVPIC-XBIUQDLISA-N
MW204.36 g/mol
LogP4.27
Rot. Bonds

About (1aS,4aS,7aS,7bR)-1,1,7-trimethyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene

(1aS,4aS,7aS,7bR)-1,1,7-trimethyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene (PubChem CID 91746456) has the molecular formula C15H24 and a molecular weight of 204.36 g/mol. Its IUPAC name is (1aS,4aS,7aS,7bR)-1,1,7-trimethyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene.

Molecular Properties

Compound Name(1aS,4aS,7aS,7bR)-1,1,7-trimethyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene
PubChem CID91746456
Molecular FormulaC15H24
Molecular Weight204.36 g/mol
Exact Mass204.19
IUPAC Name(1aS,4aS,7aS,7bR)-1,1,7-trimethyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene
SMILESC=C1CC[C@H]2[C@@H]([C@H]3C(C)CC[C@H]13)C2(C)C
InChIInChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h10-14H,1,5-8H2,2-4H3/t10?,11-,12+,13+,14+/m1/s1
InChIKeyITYNGVSTWVVPIC-XBIUQDLISA-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,7aS,7bR)-1,1,7-trimethyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene with MolForge

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Related Compounds

(1aR,4aR,7R,7bS)-1,1,7-trimethyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene
CID 123134812
(1S,2R,4S,9S,12S)-3,3,12-trimethyl-8-methylidenetricyclo[7.3.0.02,4]dodecane
CID 162865986
(1aR,4R,4aR,7aS,7bR)-1,1,4-trimethyl-7-methylidene-2,3,4,4a,5,6,7a,7b-octahydro-1aH-cyclopropa[e]azulene
CID 15775267
(1aS,4aS,7S,7aR,7bS)-1,1,4,7-tetramethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulene
CID 162960557
(1aR,4aR,7S,7aS,7bS)-1,1,4,7-tetramethyl-1a,2,3,4,4a,5,6,7,7a,7b-decahydrocyclopropa[e]azulene
CID 171038638
(1S,2S,4aR,8R,8aS)-2,8-dimethyl-5-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalene-1,2-diol
CID 91895386
(1S,4S,5S,8S,9R,10R,12S)-5-hydroxy-4,8,11,11-tetramethyl-15-methylidenetetracyclo[7.6.0.02,6.010,12]pentadec-2(6)-ene-3,7-dione
CID 139292016
(4R,8S)-4,8,11,11-tetramethyl-15-methylidenetetracyclo[7.6.0.02,6.010,12]pentadec-2(6)-ene-3,7-dione
CID 102192689
(1aS,4S,4aS,7aS,7bR)-1,1,4-trimethyl-7-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulen-4-ol
CID 162962302
(1aS,4R,4aS,7S,7aS,7bS)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol
CID 162940151
1,1,7-trimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulene-5,6,7-triol
CID 163079153
(1S,6S,9R)-6,10,10-trimethyl-2-methylidenebicyclo[7.2.0]undecan-5-ol
CID 122525723

Frequently Asked Questions

What is the IUPAC name of (1aS,4aS,7aS,7bR)-1,1,7-trimethyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene?
The IUPAC name of (1aS,4aS,7aS,7bR)-1,1,7-trimethyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene (CID 91746456) is (1aS,4aS,7aS,7bR)-1,1,7-trimethyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene.
What is the SMILES notation for (1aS,4aS,7aS,7bR)-1,1,7-trimethyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene?
The canonical SMILES for (1aS,4aS,7aS,7bR)-1,1,7-trimethyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene is C=C1CC[C@H]2[C@@H]([C@H]3C(C)CC[C@H]13)C2(C)C.
What is the InChIKey of (1aS,4aS,7aS,7bR)-1,1,7-trimethyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene?
The InChIKey is ITYNGVSTWVVPIC-XBIUQDLISA-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/h10-14H,1,5-8H2,2-4H3/t10?,11-,12+,13+,14+/m1/s1.
What are the key properties of (1aS,4aS,7aS,7bR)-1,1,7-trimethyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene?
(1aS,4aS,7aS,7bR)-1,1,7-trimethyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[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,7aS,7bR)-1,1,7-trimethyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene is sourced from PubChem (CID 91746456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).