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

C12H18O — CID 10910137

IUPAC(1R,3aR,8aS)-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-SDDRHHMPSA-N
MW178.27 g/mol
LogP2.67
Rot. Bonds

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

(1R,3aR,8aS)-1-methyl-4-methylidene-2,3,3a,5,6,8a-hexahydroazulen-1-ol (PubChem CID 10910137) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is (1R,3aR,8aS)-1-methyl-4-methylidene-2,3,3a,5,6,8a-hexahydroazulen-1-ol.

Molecular Properties

Compound Name(1R,3aR,8aS)-1-methyl-4-methylidene-2,3,3a,5,6,8a-hexahydroazulen-1-ol
PubChem CID10910137
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name(1R,3aR,8aS)-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-SDDRHHMPSA-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'}

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Related Compounds

[(1R,3aS,8aS)-1-methyl-4-methylidene-2,3,3a,5,6,8a-hexahydroazulen-1-yl] acetate
CID 10585024
(1R,3aR,8aR)-1-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulen-1-ol
CID 162899759
3,5,6-trimethyl-9-methylidene-2,3a,6,7,8,9a-hexahydro-1H-cyclopenta[8]annulen-3-ol
CID 75226749
(1R,3aS,8aR)-1-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulen-1-ol
CID 15934381
3,8-dimethyl-12-methylidene-5-propan-2-yl-1,2,3a,6,7,10,11,12a-octahydrocyclopenta[11]annulene-3,6-diol
CID 72730573
(1S,2S,4aR,8R,8aS)-2,8-dimethyl-5-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalene-1,2-diol
CID 91895386
(3aS,6R,7S,7aR)-6-methyl-3-methylidene-4,5,7,7a-tetrahydro-3aH-1-benzofuran-6,7-diol
CID 11367414
1-hydroxy-3,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-en-2-one
CID 162902409
(4Z)-8-methylidenebicyclo[7.2.0]undec-4-ene
CID 140879552
(3aS,6aR,9R,9aS,9bR)-9-hydroxy-9-methyl-3,6-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
CID 44572681
(1R,4Z,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene
CID 5281522
8-ethenyl-8-methylbicyclo[4.2.0]oct-2-en-7-one
CID 12882522

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,8aS)-1-methyl-4-methylidene-2,3,3a,5,6,8a-hexahydroazulen-1-ol?
The IUPAC name of (1R,3aR,8aS)-1-methyl-4-methylidene-2,3,3a,5,6,8a-hexahydroazulen-1-ol (CID 10910137) is (1R,3aR,8aS)-1-methyl-4-methylidene-2,3,3a,5,6,8a-hexahydroazulen-1-ol.
What is the SMILES notation for (1R,3aR,8aS)-1-methyl-4-methylidene-2,3,3a,5,6,8a-hexahydroazulen-1-ol?
The canonical SMILES for (1R,3aR,8aS)-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 (1R,3aR,8aS)-1-methyl-4-methylidene-2,3,3a,5,6,8a-hexahydroazulen-1-ol?
The InChIKey is FIZZAWTVIDYQPI-SDDRHHMPSA-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 (1R,3aR,8aS)-1-methyl-4-methylidene-2,3,3a,5,6,8a-hexahydroazulen-1-ol?
(1R,3aR,8aS)-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 (1R,3aR,8aS)-1-methyl-4-methylidene-2,3,3a,5,6,8a-hexahydroazulen-1-ol is sourced from PubChem (CID 10910137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).