(1aR,7bR)-1,1,4,7-tetramethyl-1a,2,3,5,7a,7b-hexahydrocyclopropa[e]azulene

C15H22 — CID 91749827

IUPAC(1aR,7bR)-1,1,4,7-tetramethyl-1a,2,3,5,7a,7b-hexahydrocyclopropa[e]azulene
SMILESCC1=CCC2=C(C)CC[C@@H]3[C@H](C12)C3(C)C
InChIInChI=1S/C15H22/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h5,12-14H,6-8H2,1-4H3/t12-,13?,14-/m1/s1
InChIKeyABTDAARSCHTOMI-WYAMFQBQSA-N
MW202.34 g/mol
LogP4.34
Rot. Bonds

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

(1aR,7bR)-1,1,4,7-tetramethyl-1a,2,3,5,7a,7b-hexahydrocyclopropa[e]azulene (PubChem CID 91749827) has the molecular formula C15H22 and a molecular weight of 202.34 g/mol. Its IUPAC name is (1aR,7bR)-1,1,4,7-tetramethyl-1a,2,3,5,7a,7b-hexahydrocyclopropa[e]azulene.

Molecular Properties

Compound Name(1aR,7bR)-1,1,4,7-tetramethyl-1a,2,3,5,7a,7b-hexahydrocyclopropa[e]azulene
PubChem CID91749827
Molecular FormulaC15H22
Molecular Weight202.34 g/mol
Exact Mass202.17
IUPAC Name(1aR,7bR)-1,1,4,7-tetramethyl-1a,2,3,5,7a,7b-hexahydrocyclopropa[e]azulene
SMILESCC1=CCC2=C(C)CC[C@@H]3[C@H](C12)C3(C)C
InChIInChI=1S/C15H22/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h5,12-14H,6-8H2,1-4H3/t12-,13?,14-/m1/s1
InChIKeyABTDAARSCHTOMI-WYAMFQBQSA-N
XLogP4.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.34
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(1aS,7R,7aS,7bS)-1,1,4,7-tetramethyl-1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[e]azulene
CID 162961979
(1aR,7R,7aS,7bR)-1,1,4,7-tetramethyl-1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[e]azulene
CID 10910653
3,6,9-trimethyl-3a,4,5,7,9a,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one
CID 14355827
1,1,4,7-tetramethyl-2,3,5,6,7a,7b-hexahydro-1aH-cyclopropa[h]azulen-7-ol
CID 14038848
(3aS,9aS,9bS)-6,9-dimethyl-3-methylidene-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-2-one
CID 11791030
(3aR,4R,5R)-5-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]butan-2-yl]-3,8-dimethyl-1,3a,4,5,6,7-hexahydroazulen-4-ol
CID 163186017
(1R,2R,6E,10R)-7,11,11-trimethyl-3-methylidenebicyclo[8.1.0]undec-6-en-2-ol
CID 14607006
(1aS,7bS)-1,1,4,7-tetramethyl-1a,2,3,7b-tetrahydrocyclopropa[e]azulene
CID 162893528
(10R,12S)-8,11,11,15-tetramethyltetracyclo[7.6.0.02,6.010,12]pentadeca-2(6),14-dien-7-one
CID 11242698
(2R,6S,7S)-11-hydroxy-2,10-dimethyltricyclo[5.4.0.02,6]undec-9-en-3-one
CID 137474085
(2E,6Z)-2,7,11,11-tetramethylbicyclo[8.1.0]undeca-2,6-diene
CID 91749786
(1Z,5R,6Z,9S)-2,6,10,10-tetramethylbicyclo[7.2.0]undeca-1,6-dien-5-ol
CID 91750370

Frequently Asked Questions

What is the IUPAC name of (1aR,7bR)-1,1,4,7-tetramethyl-1a,2,3,5,7a,7b-hexahydrocyclopropa[e]azulene?
The IUPAC name of (1aR,7bR)-1,1,4,7-tetramethyl-1a,2,3,5,7a,7b-hexahydrocyclopropa[e]azulene (CID 91749827) is (1aR,7bR)-1,1,4,7-tetramethyl-1a,2,3,5,7a,7b-hexahydrocyclopropa[e]azulene.
What is the SMILES notation for (1aR,7bR)-1,1,4,7-tetramethyl-1a,2,3,5,7a,7b-hexahydrocyclopropa[e]azulene?
The canonical SMILES for (1aR,7bR)-1,1,4,7-tetramethyl-1a,2,3,5,7a,7b-hexahydrocyclopropa[e]azulene is CC1=CCC2=C(C)CC[C@@H]3[C@H](C12)C3(C)C.
What is the InChIKey of (1aR,7bR)-1,1,4,7-tetramethyl-1a,2,3,5,7a,7b-hexahydrocyclopropa[e]azulene?
The InChIKey is ABTDAARSCHTOMI-WYAMFQBQSA-N. The full InChI is InChI=1S/C15H22/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h5,12-14H,6-8H2,1-4H3/t12-,13?,14-/m1/s1.
What are the key properties of (1aR,7bR)-1,1,4,7-tetramethyl-1a,2,3,5,7a,7b-hexahydrocyclopropa[e]azulene?
(1aR,7bR)-1,1,4,7-tetramethyl-1a,2,3,5,7a,7b-hexahydrocyclopropa[e]azulene has a molecular weight of 202.34 g/mol, XLogP of 4.34, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,7bR)-1,1,4,7-tetramethyl-1a,2,3,5,7a,7b-hexahydrocyclopropa[e]azulene is sourced from PubChem (CID 91749827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).