(1S,3aR,8aR)-1-methyl-4-methylidene-2,3,3a,5,6,8a-hexahydroazulen-1-ol

C12H18O — CID 10058083

IUPAC(1S,3aR,8aR)-1-methyl-4-methylidene-2,3,3a,5,6,8a-hexahydroazulen-1-ol
SMILESC=C1CCC=C[C@@H]2[C@H]1CC[C@]2(C)O
InChIInChI=1S/C12H18O/c1-9-5-3-4-6-11-10(9)7-8-12(11,2)13/h4,6,10-11,13H,1,3,5,7-8H2,2H3/t10-,11+,12-/m0/s1
InChIKeyFIZZAWTVIDYQPI-TUAOUCFPSA-N
MW178.27 g/mol
LogP2.67
Rot. Bonds

About (1S,3aR,8aR)-1-methyl-4-methylidene-2,3,3a,5,6,8a-hexahydroazulen-1-ol

(1S,3aR,8aR)-1-methyl-4-methylidene-2,3,3a,5,6,8a-hexahydroazulen-1-ol (PubChem CID 10058083) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is (1S,3aR,8aR)-1-methyl-4-methylidene-2,3,3a,5,6,8a-hexahydroazulen-1-ol.

Molecular Properties

Compound Name(1S,3aR,8aR)-1-methyl-4-methylidene-2,3,3a,5,6,8a-hexahydroazulen-1-ol
PubChem CID10058083
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name(1S,3aR,8aR)-1-methyl-4-methylidene-2,3,3a,5,6,8a-hexahydroazulen-1-ol
SMILESC=C1CCC=C[C@@H]2[C@H]1CC[C@]2(C)O
InChIInChI=1S/C12H18O/c1-9-5-3-4-6-11-10(9)7-8-12(11,2)13/h4,6,10-11,13H,1,3,5,7-8H2,2H3/t10-,11+,12-/m0/s1
InChIKeyFIZZAWTVIDYQPI-TUAOUCFPSA-N
XLogP2.67
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S,3aR,8aR)-1-methyl-4-methylidene-2,3,3a,5,6,8a-hexahydroazulen-1-ol with MolForge

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Related Compounds

3aalpha(1H)-Azulenol, 2,3,4,5,8,8a-hexahydro-3alpha-isopropyl-6,8aalpha-dimethyl-, (+)-
CID 287687
Jaeschkeanadiol
CID 10125228
Carotol
CID 442347
(1S,3aR,8aS)-1-methyl-4-methylene-2,3,3a,5,6,8a-hexahydroazulen-1-ol
CID 10654917
Curcumadiol
CID 5316212
Alismol
CID 137357
Cyclonerodiol
CID 168840
Alismoxide
CID 10988340
(1R,3aS,8aR)-1-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulen-1-ol
CID 15934381
(1S,3aR,8aS)-7-isopropyl-1-methyl-4-methylene-2,3,3a,5,6,8a-hexahydroazulen-1-ol
CID 86577299
(+)-Alismoxide
CID 10105632
(1S,3aR,4S,8aR)-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-ol
CID 73345873

Frequently Asked Questions

What is the IUPAC name of (1S,3aR,8aR)-1-methyl-4-methylidene-2,3,3a,5,6,8a-hexahydroazulen-1-ol?
The IUPAC name of (1S,3aR,8aR)-1-methyl-4-methylidene-2,3,3a,5,6,8a-hexahydroazulen-1-ol (CID 10058083) is (1S,3aR,8aR)-1-methyl-4-methylidene-2,3,3a,5,6,8a-hexahydroazulen-1-ol.
What is the SMILES notation for (1S,3aR,8aR)-1-methyl-4-methylidene-2,3,3a,5,6,8a-hexahydroazulen-1-ol?
The canonical SMILES for (1S,3aR,8aR)-1-methyl-4-methylidene-2,3,3a,5,6,8a-hexahydroazulen-1-ol is C=C1CCC=C[C@@H]2[C@H]1CC[C@]2(C)O.
What is the InChIKey of (1S,3aR,8aR)-1-methyl-4-methylidene-2,3,3a,5,6,8a-hexahydroazulen-1-ol?
The InChIKey is FIZZAWTVIDYQPI-TUAOUCFPSA-N. The full InChI is InChI=1S/C12H18O/c1-9-5-3-4-6-11-10(9)7-8-12(11,2)13/h4,6,10-11,13H,1,3,5,7-8H2,2H3/t10-,11+,12-/m0/s1.
What are the key properties of (1S,3aR,8aR)-1-methyl-4-methylidene-2,3,3a,5,6,8a-hexahydroazulen-1-ol?
(1S,3aR,8aR)-1-methyl-4-methylidene-2,3,3a,5,6,8a-hexahydroazulen-1-ol has a molecular weight of 178.27 g/mol, XLogP of 2.67, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,8aR)-1-methyl-4-methylidene-2,3,3a,5,6,8a-hexahydroazulen-1-ol is sourced from PubChem (CID 10058083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).