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

C15H24O — CID 162962302

IUPAC(1aS,4S,4aS,7aS,7bR)-1,1,4-trimethyl-7-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulen-4-ol
SMILESC=C1CC[C@H]2[C@@H]1[C@H]1[C@H](CC[C@]2(C)O)C1(C)C
InChIInChI=1S/C15H24O/c1-9-5-6-10-12(9)13-11(14(13,2)3)7-8-15(10,4)16/h10-13,16H,1,5-8H2,2-4H3/t10-,11-,12+,13+,15-/m0/s1
InChIKeyGHXWXJHYNMHBGF-WHPHWUKISA-N
MW220.36 g/mol
LogP3.39
Rot. Bonds

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

(1aS,4S,4aS,7aS,7bR)-1,1,4-trimethyl-7-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulen-4-ol (PubChem CID 162962302) has the molecular formula C15H24O and a molecular weight of 220.36 g/mol. Its IUPAC name is (1aS,4S,4aS,7aS,7bR)-1,1,4-trimethyl-7-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulen-4-ol.

Molecular Properties

Compound Name(1aS,4S,4aS,7aS,7bR)-1,1,4-trimethyl-7-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulen-4-ol
PubChem CID162962302
Molecular FormulaC15H24O
Molecular Weight220.36 g/mol
Exact Mass220.18
IUPAC Name(1aS,4S,4aS,7aS,7bR)-1,1,4-trimethyl-7-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulen-4-ol
SMILESC=C1CC[C@H]2[C@@H]1[C@H]1[C@H](CC[C@]2(C)O)C1(C)C
InChIInChI=1S/C15H24O/c1-9-5-6-10-12(9)13-11(14(13,2)3)7-8-15(10,4)16/h10-13,16H,1,5-8H2,2-4H3/t10-,11-,12+,13+,15-/m0/s1
InChIKeyGHXWXJHYNMHBGF-WHPHWUKISA-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,4S,4aS,7aS,7bR)-1,1,4-trimethyl-7-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulen-4-ol with MolForge

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Related Compounds

1,1,7-trimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulene-5,6,7-triol
CID 163079153
(1aS,4S,4aR,7R,7aR,7bR)-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulene-4,7-diol
CID 40630704
(1aR,4R,4aR,7R,7aR,7bR)-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulene-4,7-diol
CID 42433551
(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
(1aR,4aS,7S,7aS,7bR)-7-hydroxy-1,1,7-trimethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulen-4-one
CID 7099871
(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
(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
(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
(1aR,4R,7S,7aS,7bR)-1,1,4,7-tetramethyl-1a,2,3,6,7a,7b-hexahydrocyclopropa[h]azulene-4,7-diol
CID 162978701
1,1,4,7-tetramethyl-2,3,5,6,7a,7b-hexahydro-1aH-cyclopropa[h]azulen-7-ol
CID 14038848
(1aR,4aS,7S,7aS,7bS)-7-hydroxy-1,1,4a,7-tetramethyl-2,3,5,6,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-4-one
CID 7099861
(1aR,4S,4aS,7R,7aS,7bR)-4-hydroxy-1,1,4-trimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[h]azulene-7-carboxylic acid
CID 177471533

Frequently Asked Questions

What is the IUPAC name of (1aS,4S,4aS,7aS,7bR)-1,1,4-trimethyl-7-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulen-4-ol?
The IUPAC name of (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) is (1aS,4S,4aS,7aS,7bR)-1,1,4-trimethyl-7-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulen-4-ol.
What is the SMILES notation for (1aS,4S,4aS,7aS,7bR)-1,1,4-trimethyl-7-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulen-4-ol?
The canonical SMILES for (1aS,4S,4aS,7aS,7bR)-1,1,4-trimethyl-7-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulen-4-ol is C=C1CC[C@H]2[C@@H]1[C@H]1[C@H](CC[C@]2(C)O)C1(C)C.
What is the InChIKey of (1aS,4S,4aS,7aS,7bR)-1,1,4-trimethyl-7-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulen-4-ol?
The InChIKey is GHXWXJHYNMHBGF-WHPHWUKISA-N. The full InChI is InChI=1S/C15H24O/c1-9-5-6-10-12(9)13-11(14(13,2)3)7-8-15(10,4)16/h10-13,16H,1,5-8H2,2-4H3/t10-,11-,12+,13+,15-/m0/s1.
What are the key properties of (1aS,4S,4aS,7aS,7bR)-1,1,4-trimethyl-7-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulen-4-ol?
(1aS,4S,4aS,7aS,7bR)-1,1,4-trimethyl-7-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulen-4-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,4S,4aS,7aS,7bR)-1,1,4-trimethyl-7-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulen-4-ol is sourced from PubChem (CID 162962302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).