(1R,2S,3aS,8aR)-6-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-3a-methyl-2,3,4,7,8,8a-hexahydroazulene-1,2-diol

C15H26O4 — CID 10778467

IUPAC(1R,2S,3aS,8aR)-6-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-3a-methyl-2,3,4,7,8,8a-hexahydroazulene-1,2-diol
SMILESCC(C)(O)[C@@]1(O)[C@@H]2CCC(CO)=CC[C@@]2(C)C[C@@H]1O
InChIInChI=1S/C15H26O4/c1-13(2,18)15(19)11-5-4-10(9-16)6-7-14(11,3)8-12(15)17/h6,11-12,16-19H,4-5,7-9H2,1-3H3/t11-,12+,14+,15-/m1/s1
InChIKeyICZQZRMWQOBXNK-PAPYEOQZSA-N
MW270.37 g/mol
LogP0.98
Rot. Bonds2

About (1R,2S,3aS,8aR)-6-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-3a-methyl-2,3,4,7,8,8a-hexahydroazulene-1,2-diol

(1R,2S,3aS,8aR)-6-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-3a-methyl-2,3,4,7,8,8a-hexahydroazulene-1,2-diol (PubChem CID 10778467) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is (1R,2S,3aS,8aR)-6-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-3a-methyl-2,3,4,7,8,8a-hexahydroazulene-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3aS,8aR)-6-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-3a-methyl-2,3,4,7,8,8a-hexahydroazulene-1,2-diol
PubChem CID10778467
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name(1R,2S,3aS,8aR)-6-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-3a-methyl-2,3,4,7,8,8a-hexahydroazulene-1,2-diol
SMILESCC(C)(O)[C@@]1(O)[C@@H]2CCC(CO)=CC[C@@]2(C)C[C@@H]1O
InChIInChI=1S/C15H26O4/c1-13(2,18)15(19)11-5-4-10(9-16)6-7-14(11,3)8-12(15)17/h6,11-12,16-19H,4-5,7-9H2,1-3H3/t11-,12+,14+,15-/m1/s1
InChIKeyICZQZRMWQOBXNK-PAPYEOQZSA-N
XLogP0.98
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 50.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2S,3aS,8aR)-6-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-3a-methyl-2,3,4,7,8,8a-hexahydroazulene-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3aS,8aR)-6-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-3a-methyl-2,3,4,7,8,8a-hexahydroazulene-1,2-diol?
The IUPAC name of (1R,2S,3aS,8aR)-6-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-3a-methyl-2,3,4,7,8,8a-hexahydroazulene-1,2-diol (CID 10778467) is (1R,2S,3aS,8aR)-6-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-3a-methyl-2,3,4,7,8,8a-hexahydroazulene-1,2-diol.
What is the SMILES notation for (1R,2S,3aS,8aR)-6-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-3a-methyl-2,3,4,7,8,8a-hexahydroazulene-1,2-diol?
The canonical SMILES for (1R,2S,3aS,8aR)-6-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-3a-methyl-2,3,4,7,8,8a-hexahydroazulene-1,2-diol is CC(C)(O)[C@@]1(O)[C@@H]2CCC(CO)=CC[C@@]2(C)C[C@@H]1O.
What is the InChIKey of (1R,2S,3aS,8aR)-6-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-3a-methyl-2,3,4,7,8,8a-hexahydroazulene-1,2-diol?
The InChIKey is ICZQZRMWQOBXNK-PAPYEOQZSA-N. The full InChI is InChI=1S/C15H26O4/c1-13(2,18)15(19)11-5-4-10(9-16)6-7-14(11,3)8-12(15)17/h6,11-12,16-19H,4-5,7-9H2,1-3H3/t11-,12+,14+,15-/m1/s1.
What are the key properties of (1R,2S,3aS,8aR)-6-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-3a-methyl-2,3,4,7,8,8a-hexahydroazulene-1,2-diol?
(1R,2S,3aS,8aR)-6-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-3a-methyl-2,3,4,7,8,8a-hexahydroazulene-1,2-diol has a molecular weight of 270.37 g/mol, XLogP of 0.98, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3aS,8aR)-6-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-3a-methyl-2,3,4,7,8,8a-hexahydroazulene-1,2-diol is sourced from PubChem (CID 10778467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).