(1S,3aS,8aS)-4,8a-dimethyl-2,3,3a,8-tetrahydro-1H-azulen-1-ol

C12H18O — CID 131042212

IUPAC(1S,3aS,8aS)-4,8a-dimethyl-2,3,3a,8-tetrahydro-1H-azulen-1-ol
SMILESCC1=CC=CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C12H18O/c1-9-5-3-4-8-12(2)10(9)6-7-11(12)13/h3-5,10-11,13H,6-8H2,1-2H3/t10-,11-,12-/m0/s1
InChIKeyNTEOHXPTZJXQLG-SRVKXCTJSA-N
MW178.28 g/mol
LogP2.67
Rot. Bonds

About (1S,3aS,8aS)-4,8a-dimethyl-2,3,3a,8-tetrahydro-1H-azulen-1-ol

(1S,3aS,8aS)-4,8a-dimethyl-2,3,3a,8-tetrahydro-1H-azulen-1-ol (PubChem CID 131042212) has the molecular formula C12H18O and a molecular weight of 178.28 g/mol. Its IUPAC name is (1S,3aS,8aS)-4,8a-dimethyl-2,3,3a,8-tetrahydro-1H-azulen-1-ol.

Molecular Properties

Compound Name(1S,3aS,8aS)-4,8a-dimethyl-2,3,3a,8-tetrahydro-1H-azulen-1-ol
PubChem CID131042212
Molecular FormulaC12H18O
Molecular Weight178.28 g/mol
Exact Mass178.14
IUPAC Name(1S,3aS,8aS)-4,8a-dimethyl-2,3,3a,8-tetrahydro-1H-azulen-1-ol
SMILESCC1=CC=CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C12H18O/c1-9-5-3-4-8-12(2)10(9)6-7-11(12)13/h3-5,10-11,13H,6-8H2,1-2H3/t10-,11-,12-/m0/s1
InChIKeyNTEOHXPTZJXQLG-SRVKXCTJSA-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 ≤ 500178.28
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (1S,3aS,8aS)-4,8a-dimethyl-2,3,3a,8-tetrahydro-1H-azulen-1-ol with MolForge

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Related Compounds

6a-methyl-4-methylidene-1,2,3,3a,5,6-hexahydropentalen-1-ol
CID 14262022
1,6,6-trimethylcyclohexa-1,3-diene
CID 57009122
(1R,4aR,8aS)-8a-methyl-2,3,4,4a,5,8-hexahydro-1H-naphthalen-1-ol
CID 101412393
(1R,4aR,8aR)-5,5,8a-trimethyl-1,2,3,4,4a,8-hexahydronaphthalen-1-ol
CID 165343121
(8R,9S,10S,13S,14S,17S)-3-cyclopenta-1,3-dien-1-yl-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 101097021
(1R,4S,4aR,8aR)-4,8a-dimethyl-1,2,3,4a,7,8-hexahydronaphthalene-1,4-diol
CID 10488138
(1S,4S,4aS,8aS)-4,8a-dimethyl-1,2,3,4a,7,8-hexahydronaphthalene-1,4-diol
CID 71584489
2,2,4-trimethylcyclopentane-1,3-diol
CID 142602394
6-bromo-2,6-dimethylcyclohexa-2,4-dien-1-ol
CID 21293799
(1R)-8a-methyl-4-methylidene-6-propan-2-yl-1,2,3,4a,5,8-hexahydronaphthalen-1-ol
CID 91751364
10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 19070755
3-methyl-1,2-dihydropyridin-2-ol
CID 89049434

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,8aS)-4,8a-dimethyl-2,3,3a,8-tetrahydro-1H-azulen-1-ol?
The IUPAC name of (1S,3aS,8aS)-4,8a-dimethyl-2,3,3a,8-tetrahydro-1H-azulen-1-ol (CID 131042212) is (1S,3aS,8aS)-4,8a-dimethyl-2,3,3a,8-tetrahydro-1H-azulen-1-ol.
What is the SMILES notation for (1S,3aS,8aS)-4,8a-dimethyl-2,3,3a,8-tetrahydro-1H-azulen-1-ol?
The canonical SMILES for (1S,3aS,8aS)-4,8a-dimethyl-2,3,3a,8-tetrahydro-1H-azulen-1-ol is CC1=CC=CC[C@]2(C)[C@@H](O)CC[C@@H]12.
What is the InChIKey of (1S,3aS,8aS)-4,8a-dimethyl-2,3,3a,8-tetrahydro-1H-azulen-1-ol?
The InChIKey is NTEOHXPTZJXQLG-SRVKXCTJSA-N. The full InChI is InChI=1S/C12H18O/c1-9-5-3-4-8-12(2)10(9)6-7-11(12)13/h3-5,10-11,13H,6-8H2,1-2H3/t10-,11-,12-/m0/s1.
What are the key properties of (1S,3aS,8aS)-4,8a-dimethyl-2,3,3a,8-tetrahydro-1H-azulen-1-ol?
(1S,3aS,8aS)-4,8a-dimethyl-2,3,3a,8-tetrahydro-1H-azulen-1-ol has a molecular weight of 178.28 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,3aS,8aS)-4,8a-dimethyl-2,3,3a,8-tetrahydro-1H-azulen-1-ol is sourced from PubChem (CID 131042212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).