(1S,4R,5S,7S,8aS)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-1,2,4,5,6,7,8,8a-octahydroazulen-5-ol

C15H26O2 — CID 16681439

IUPAC(1S,4R,5S,7S,8aS)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-1,2,4,5,6,7,8,8a-octahydroazulen-5-ol
SMILESC[C@@H]1C2=CC[C@H](C)[C@@H]2C[C@H](C(C)(C)O)C[C@@H]1O
InChIInChI=1S/C15H26O2/c1-9-5-6-12-10(2)14(16)8-11(7-13(9)12)15(3,4)17/h6,9-11,13-14,16-17H,5,7-8H2,1-4H3/t9-,10+,11-,13-,14-/m0/s1
InChIKeyIFELKEXDSVYIOJ-WTNWGCMGSA-N
MW238.37 g/mol
LogP2.75
Rot. Bonds1

About (1S,4R,5S,7S,8aS)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-1,2,4,5,6,7,8,8a-octahydroazulen-5-ol

(1S,4R,5S,7S,8aS)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-1,2,4,5,6,7,8,8a-octahydroazulen-5-ol (PubChem CID 16681439) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is (1S,4R,5S,7S,8aS)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-1,2,4,5,6,7,8,8a-octahydroazulen-5-ol.

Molecular Properties

Compound Name(1S,4R,5S,7S,8aS)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-1,2,4,5,6,7,8,8a-octahydroazulen-5-ol
PubChem CID16681439
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name(1S,4R,5S,7S,8aS)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-1,2,4,5,6,7,8,8a-octahydroazulen-5-ol
SMILESC[C@@H]1C2=CC[C@H](C)[C@@H]2C[C@H](C(C)(C)O)C[C@@H]1O
InChIInChI=1S/C15H26O2/c1-9-5-6-12-10(2)14(16)8-11(7-13(9)12)15(3,4)17/h6,9-11,13-14,16-17H,5,7-8H2,1-4H3/t9-,10+,11-,13-,14-/m0/s1
InChIKeyIFELKEXDSVYIOJ-WTNWGCMGSA-N
XLogP2.75
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,5S,7S,8aS)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-1,2,4,5,6,7,8,8a-octahydroazulen-5-ol?
The IUPAC name of (1S,4R,5S,7S,8aS)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-1,2,4,5,6,7,8,8a-octahydroazulen-5-ol (CID 16681439) is (1S,4R,5S,7S,8aS)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-1,2,4,5,6,7,8,8a-octahydroazulen-5-ol.
What is the SMILES notation for (1S,4R,5S,7S,8aS)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-1,2,4,5,6,7,8,8a-octahydroazulen-5-ol?
The canonical SMILES for (1S,4R,5S,7S,8aS)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-1,2,4,5,6,7,8,8a-octahydroazulen-5-ol is C[C@@H]1C2=CC[C@H](C)[C@@H]2C[C@H](C(C)(C)O)C[C@@H]1O.
What is the InChIKey of (1S,4R,5S,7S,8aS)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-1,2,4,5,6,7,8,8a-octahydroazulen-5-ol?
The InChIKey is IFELKEXDSVYIOJ-WTNWGCMGSA-N. The full InChI is InChI=1S/C15H26O2/c1-9-5-6-12-10(2)14(16)8-11(7-13(9)12)15(3,4)17/h6,9-11,13-14,16-17H,5,7-8H2,1-4H3/t9-,10+,11-,13-,14-/m0/s1.
What are the key properties of (1S,4R,5S,7S,8aS)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-1,2,4,5,6,7,8,8a-octahydroazulen-5-ol?
(1S,4R,5S,7S,8aS)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-1,2,4,5,6,7,8,8a-octahydroazulen-5-ol has a molecular weight of 238.37 g/mol, XLogP of 2.75, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5S,7S,8aS)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-1,2,4,5,6,7,8,8a-octahydroazulen-5-ol is sourced from PubChem (CID 16681439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).