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

C15H26O3 — CID 10682391

IUPAC(1R,2S,3aS,8aR)-6-(hydroxymethyl)-3a-methyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,2-diol
SMILESCC(C)[C@@]1(O)[C@@H]2CCC(CO)=CC[C@@]2(C)C[C@@H]1O
InChIInChI=1S/C15H26O3/c1-10(2)15(18)12-5-4-11(9-16)6-7-14(12,3)8-13(15)17/h6,10,12-13,16-18H,4-5,7-9H2,1-3H3/t12-,13+,14+,15-/m1/s1
InChIKeyOQMGYKWZJSTWIL-CBBWQLFWSA-N
MW254.37 g/mol
LogP1.86
Rot. Bonds2

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

(1R,2S,3aS,8aR)-6-(hydroxymethyl)-3a-methyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,2-diol (PubChem CID 10682391) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (1R,2S,3aS,8aR)-6-(hydroxymethyl)-3a-methyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3aS,8aR)-6-(hydroxymethyl)-3a-methyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,2-diol
PubChem CID10682391
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(1R,2S,3aS,8aR)-6-(hydroxymethyl)-3a-methyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,2-diol
SMILESCC(C)[C@@]1(O)[C@@H]2CCC(CO)=CC[C@@]2(C)C[C@@H]1O
InChIInChI=1S/C15H26O3/c1-10(2)15(18)12-5-4-11(9-16)6-7-14(12,3)8-13(15)17/h6,10,12-13,16-18H,4-5,7-9H2,1-3H3/t12-,13+,14+,15-/m1/s1
InChIKeyOQMGYKWZJSTWIL-CBBWQLFWSA-N
XLogP1.86
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3aS,8aR)-6-(hydroxymethyl)-3a-methyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,2-diol?
The IUPAC name of (1R,2S,3aS,8aR)-6-(hydroxymethyl)-3a-methyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,2-diol (CID 10682391) is (1R,2S,3aS,8aR)-6-(hydroxymethyl)-3a-methyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,2-diol.
What is the SMILES notation for (1R,2S,3aS,8aR)-6-(hydroxymethyl)-3a-methyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,2-diol?
The canonical SMILES for (1R,2S,3aS,8aR)-6-(hydroxymethyl)-3a-methyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,2-diol is CC(C)[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)-3a-methyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,2-diol?
The InChIKey is OQMGYKWZJSTWIL-CBBWQLFWSA-N. The full InChI is InChI=1S/C15H26O3/c1-10(2)15(18)12-5-4-11(9-16)6-7-14(12,3)8-13(15)17/h6,10,12-13,16-18H,4-5,7-9H2,1-3H3/t12-,13+,14+,15-/m1/s1.
What are the key properties of (1R,2S,3aS,8aR)-6-(hydroxymethyl)-3a-methyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,2-diol?
(1R,2S,3aS,8aR)-6-(hydroxymethyl)-3a-methyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,2-diol has a molecular weight of 254.37 g/mol, XLogP of 1.86, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3aS,8aR)-6-(hydroxymethyl)-3a-methyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,2-diol is sourced from PubChem (CID 10682391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).