3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,8-diol

C15H26O2 — CID 4872949

IUPAC3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,8-diol
SMILESCC1=CCC2(C)CCC(O)(C(C)C)C2C(O)C1
InChIInChI=1S/C15H26O2/c1-10(2)15(17)8-7-14(4)6-5-11(3)9-12(16)13(14)15/h5,10,12-13,16-17H,6-9H2,1-4H3
InChIKeySUAPQGLGNKUSLY-UHFFFAOYSA-N
MW238.37 g/mol
LogP2.89
Rot. Bonds1

About 3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,8-diol

3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,8-diol (PubChem CID 4872949) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is 3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,8-diol.

Molecular Properties

Compound Name3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,8-diol
PubChem CID4872949
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,8-diol
SMILESCC1=CCC2(C)CCC(O)(C(C)C)C2C(O)C1
InChIInChI=1S/C15H26O2/c1-10(2)15(17)8-7-14(4)6-5-11(3)9-12(16)13(14)15/h5,10,12-13,16-17H,6-9H2,1-4H3
InChIKeySUAPQGLGNKUSLY-UHFFFAOYSA-N
XLogP2.89
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 ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,8-diol?
The IUPAC name of 3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,8-diol (CID 4872949) is 3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,8-diol.
What is the SMILES notation for 3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,8-diol?
The canonical SMILES for 3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,8-diol is CC1=CCC2(C)CCC(O)(C(C)C)C2C(O)C1.
What is the InChIKey of 3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,8-diol?
The InChIKey is SUAPQGLGNKUSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O2/c1-10(2)15(17)8-7-14(4)6-5-11(3)9-12(16)13(14)15/h5,10,12-13,16-17H,6-9H2,1-4H3.
What are the key properties of 3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,8-diol?
3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,8-diol has a molecular weight of 238.37 g/mol, XLogP of 2.89, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,8-diol is sourced from PubChem (CID 4872949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).