2-[(1S,3aR,8aS)-6-(hydroxymethyl)-3a-methyl-2,3,4,5,8,8a-hexahydro-1H-azulen-1-yl]propan-2-ol

C15H26O2 — CID 102429819

IUPAC2-[(1S,3aR,8aS)-6-(hydroxymethyl)-3a-methyl-2,3,4,5,8,8a-hexahydro-1H-azulen-1-yl]propan-2-ol
SMILESCC(C)(O)[C@H]1CC[C@]2(C)CCC(CO)=CC[C@@H]12
InChIInChI=1S/C15H26O2/c1-14(2,17)12-7-9-15(3)8-6-11(10-16)4-5-13(12)15/h4,12-13,16-17H,5-10H2,1-3H3/t12-,13-,15-/m0/s1
InChIKeyQNYUIPNTIJJURA-YDHLFZDLSA-N
MW238.37 g/mol
LogP2.89
Rot. Bonds2

About 2-[(1S,3aR,8aS)-6-(hydroxymethyl)-3a-methyl-2,3,4,5,8,8a-hexahydro-1H-azulen-1-yl]propan-2-ol

2-[(1S,3aR,8aS)-6-(hydroxymethyl)-3a-methyl-2,3,4,5,8,8a-hexahydro-1H-azulen-1-yl]propan-2-ol (PubChem CID 102429819) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is 2-[(1S,3aR,8aS)-6-(hydroxymethyl)-3a-methyl-2,3,4,5,8,8a-hexahydro-1H-azulen-1-yl]propan-2-ol.

Molecular Properties

Compound Name2-[(1S,3aR,8aS)-6-(hydroxymethyl)-3a-methyl-2,3,4,5,8,8a-hexahydro-1H-azulen-1-yl]propan-2-ol
PubChem CID102429819
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name2-[(1S,3aR,8aS)-6-(hydroxymethyl)-3a-methyl-2,3,4,5,8,8a-hexahydro-1H-azulen-1-yl]propan-2-ol
SMILESCC(C)(O)[C@H]1CC[C@]2(C)CCC(CO)=CC[C@@H]12
InChIInChI=1S/C15H26O2/c1-14(2,17)12-7-9-15(3)8-6-11(10-16)4-5-13(12)15/h4,12-13,16-17H,5-10H2,1-3H3/t12-,13-,15-/m0/s1
InChIKeyQNYUIPNTIJJURA-YDHLFZDLSA-N
XLogP2.89
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S,5S,6R)-2-[[(1R,3aS,4S,5Z,9S,10E,12aS)-4-hydroxy-6-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-3a,10-dimethyl-2,3,4,7,8,9,12,12a-octahydro-1H-cyclopenta[11]annulen-9-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162817254
4-(hydroxymethyl)cyclohex-3-en-1-ol
CID 130125298
(1R,2S,3aS,8aR)-6-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-3a,8a-dimethyl-3,4,7,8-tetrahydro-2H-azulene-1,2-diol
CID 134552096
[4-(ethylaminomethyl)cyclohexen-1-yl]methanol
CID 123453013
2-[(1R,3R,5E,12S,15S)-5-(hydroxymethyl)-12-methyl-9-methylidene-2-oxatricyclo[10.3.0.01,3]pentadec-5-en-15-yl]propan-2-ol
CID 11209417
(1S,2R,4aS,7S,8aS)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol
CID 10490251
[(4R)-4-propylcyclohexen-1-yl]methanol
CID 163783069
(4R,5S,6R)-9-(hydroxymethyl)-1,1,5-trimethylspiro[5.5]undec-9-ene-4,5-diol
CID 139590382
[(1R,6R)-7,7-dimethyl-3-bicyclo[4.1.0]hept-2-enyl]methanol
CID 98049886
2-[(2R,4aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-ol;methane
CID 157399414
(10,14-dimethyl-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-4-yl)methanol
CID 75033990
2-(3a,6-dimethyl-2,3,4,7,8,8a-hexahydro-1H-azulen-1-yl)-6-methylhept-5-en-2-ol
CID 14193944

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3aR,8aS)-6-(hydroxymethyl)-3a-methyl-2,3,4,5,8,8a-hexahydro-1H-azulen-1-yl]propan-2-ol?
The IUPAC name of 2-[(1S,3aR,8aS)-6-(hydroxymethyl)-3a-methyl-2,3,4,5,8,8a-hexahydro-1H-azulen-1-yl]propan-2-ol (CID 102429819) is 2-[(1S,3aR,8aS)-6-(hydroxymethyl)-3a-methyl-2,3,4,5,8,8a-hexahydro-1H-azulen-1-yl]propan-2-ol.
What is the SMILES notation for 2-[(1S,3aR,8aS)-6-(hydroxymethyl)-3a-methyl-2,3,4,5,8,8a-hexahydro-1H-azulen-1-yl]propan-2-ol?
The canonical SMILES for 2-[(1S,3aR,8aS)-6-(hydroxymethyl)-3a-methyl-2,3,4,5,8,8a-hexahydro-1H-azulen-1-yl]propan-2-ol is CC(C)(O)[C@H]1CC[C@]2(C)CCC(CO)=CC[C@@H]12.
What is the InChIKey of 2-[(1S,3aR,8aS)-6-(hydroxymethyl)-3a-methyl-2,3,4,5,8,8a-hexahydro-1H-azulen-1-yl]propan-2-ol?
The InChIKey is QNYUIPNTIJJURA-YDHLFZDLSA-N. The full InChI is InChI=1S/C15H26O2/c1-14(2,17)12-7-9-15(3)8-6-11(10-16)4-5-13(12)15/h4,12-13,16-17H,5-10H2,1-3H3/t12-,13-,15-/m0/s1.
What are the key properties of 2-[(1S,3aR,8aS)-6-(hydroxymethyl)-3a-methyl-2,3,4,5,8,8a-hexahydro-1H-azulen-1-yl]propan-2-ol?
2-[(1S,3aR,8aS)-6-(hydroxymethyl)-3a-methyl-2,3,4,5,8,8a-hexahydro-1H-azulen-1-yl]propan-2-ol has a molecular weight of 238.37 g/mol, XLogP of 2.89, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3aR,8aS)-6-(hydroxymethyl)-3a-methyl-2,3,4,5,8,8a-hexahydro-1H-azulen-1-yl]propan-2-ol is sourced from PubChem (CID 102429819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).