(1aS,4aS,6R,7aR,7bR)-3,3,7b-trimethyl-5-methylidene-1,1a,2,4,4a,6,7,7a-octahydrocyclopropa[e]azulen-6-ol

C15H24O — CID 162968973

IUPAC(1aS,4aS,6R,7aR,7bR)-3,3,7b-trimethyl-5-methylidene-1,1a,2,4,4a,6,7,7a-octahydrocyclopropa[e]azulen-6-ol
SMILESC=C1[C@H](O)C[C@@H]2[C@@H]1CC(C)(C)C[C@H]1C[C@]12C
InChIInChI=1S/C15H24O/c1-9-11-8-14(2,3)6-10-7-15(10,4)12(11)5-13(9)16/h10-13,16H,1,5-8H2,2-4H3/t10-,11+,12+,13+,15+/m0/s1
InChIKeyRQNUKTXYMSOBCN-KMCWBVRRSA-N
MW220.36 g/mol
LogP3.39
Rot. Bonds

About (1aS,4aS,6R,7aR,7bR)-3,3,7b-trimethyl-5-methylidene-1,1a,2,4,4a,6,7,7a-octahydrocyclopropa[e]azulen-6-ol

(1aS,4aS,6R,7aR,7bR)-3,3,7b-trimethyl-5-methylidene-1,1a,2,4,4a,6,7,7a-octahydrocyclopropa[e]azulen-6-ol (PubChem CID 162968973) has the molecular formula C15H24O and a molecular weight of 220.36 g/mol. Its IUPAC name is (1aS,4aS,6R,7aR,7bR)-3,3,7b-trimethyl-5-methylidene-1,1a,2,4,4a,6,7,7a-octahydrocyclopropa[e]azulen-6-ol.

Molecular Properties

Compound Name(1aS,4aS,6R,7aR,7bR)-3,3,7b-trimethyl-5-methylidene-1,1a,2,4,4a,6,7,7a-octahydrocyclopropa[e]azulen-6-ol
PubChem CID162968973
Molecular FormulaC15H24O
Molecular Weight220.36 g/mol
Exact Mass220.18
IUPAC Name(1aS,4aS,6R,7aR,7bR)-3,3,7b-trimethyl-5-methylidene-1,1a,2,4,4a,6,7,7a-octahydrocyclopropa[e]azulen-6-ol
SMILESC=C1[C@H](O)C[C@@H]2[C@@H]1CC(C)(C)C[C@H]1C[C@]12C
InChIInChI=1S/C15H24O/c1-9-11-8-14(2,3)6-10-7-15(10,4)12(11)5-13(9)16/h10-13,16H,1,5-8H2,2-4H3/t10-,11+,12+,13+,15+/m0/s1
InChIKeyRQNUKTXYMSOBCN-KMCWBVRRSA-N
XLogP3.39
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1aS,4aS,6R,7aR,7bR)-3,3,7b-trimethyl-5-methylidene-1,1a,2,4,4a,6,7,7a-octahydrocyclopropa[e]azulen-6-ol with MolForge

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Related Compounds

(1aS,4aS,7aS,7bR)-3,3,7b-trimethyl-5-methylidene-1,1a,2,4,4a,6,7,7a-octahydrocyclopropa[e]azulene
CID 42608165
(1aR,4aS,7aR,7bR)-3,3,7b-trimethyl-5-methylidene-1,1a,2,4,4a,6,7,7a-octahydrocyclopropa[e]azulene
CID 15227493
(10R)-2,6,6-trimethyl-9-methylidenetricyclo[5.4.0.02,8]undecan-10-ol
CID 91748036
2,2,6-trimethyl-10-methylidenetricyclo[5.3.1.01,6]undecan-9-ol
CID 534645
2-hydroxy-3,6,6,7b-tetramethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-4-one
CID 162815677
2,2-dimethyl-4-methylidenebicyclo[3.1.1]heptan-3-ol
CID 154444856
1-methylbicyclo[4.1.0]heptan-2-ol
CID 130123042
(6S,8R,8aR)-6,8-dihydroxy-8a-methyl-3,5-dimethylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 118701350
5-hydroxy-10,10-dimethyl-6-methylidenebicyclo[7.2.0]undecan-2-one
CID 3860435
(3aR,3bR,6aS)-3a,5,5-trimethyl-3-methylidene-1,2,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalene
CID 135039026
[(3aR,4S,6R,8aS)-4-hydroxy-2,2-dimethyl-8-methylidene-1,3,3a,4,5,6,7,8a-octahydroazulen-6-yl] acetate
CID 10753330
(1S,2S,4R,6S)-1,3,3-trimethylbicyclo[2.2.1]heptane-2,6-diol
CID 102249612

Frequently Asked Questions

What is the IUPAC name of (1aS,4aS,6R,7aR,7bR)-3,3,7b-trimethyl-5-methylidene-1,1a,2,4,4a,6,7,7a-octahydrocyclopropa[e]azulen-6-ol?
The IUPAC name of (1aS,4aS,6R,7aR,7bR)-3,3,7b-trimethyl-5-methylidene-1,1a,2,4,4a,6,7,7a-octahydrocyclopropa[e]azulen-6-ol (CID 162968973) is (1aS,4aS,6R,7aR,7bR)-3,3,7b-trimethyl-5-methylidene-1,1a,2,4,4a,6,7,7a-octahydrocyclopropa[e]azulen-6-ol.
What is the SMILES notation for (1aS,4aS,6R,7aR,7bR)-3,3,7b-trimethyl-5-methylidene-1,1a,2,4,4a,6,7,7a-octahydrocyclopropa[e]azulen-6-ol?
The canonical SMILES for (1aS,4aS,6R,7aR,7bR)-3,3,7b-trimethyl-5-methylidene-1,1a,2,4,4a,6,7,7a-octahydrocyclopropa[e]azulen-6-ol is C=C1[C@H](O)C[C@@H]2[C@@H]1CC(C)(C)C[C@H]1C[C@]12C.
What is the InChIKey of (1aS,4aS,6R,7aR,7bR)-3,3,7b-trimethyl-5-methylidene-1,1a,2,4,4a,6,7,7a-octahydrocyclopropa[e]azulen-6-ol?
The InChIKey is RQNUKTXYMSOBCN-KMCWBVRRSA-N. The full InChI is InChI=1S/C15H24O/c1-9-11-8-14(2,3)6-10-7-15(10,4)12(11)5-13(9)16/h10-13,16H,1,5-8H2,2-4H3/t10-,11+,12+,13+,15+/m0/s1.
What are the key properties of (1aS,4aS,6R,7aR,7bR)-3,3,7b-trimethyl-5-methylidene-1,1a,2,4,4a,6,7,7a-octahydrocyclopropa[e]azulen-6-ol?
(1aS,4aS,6R,7aR,7bR)-3,3,7b-trimethyl-5-methylidene-1,1a,2,4,4a,6,7,7a-octahydrocyclopropa[e]azulen-6-ol has a molecular weight of 220.36 g/mol, XLogP of 3.39, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,4aS,6R,7aR,7bR)-3,3,7b-trimethyl-5-methylidene-1,1a,2,4,4a,6,7,7a-octahydrocyclopropa[e]azulen-6-ol is sourced from PubChem (CID 162968973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).