7-(2-hydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol

C15H28O3 — CID 162870708

IUPAC7-(2-hydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol
SMILESCC(C)(O)C1CCC(C)(O)C2CCC(C)(O)C2C1
InChIInChI=1S/C15H28O3/c1-13(2,16)10-5-7-14(3,17)11-6-8-15(4,18)12(11)9-10/h10-12,16-18H,5-9H2,1-4H3
InChIKeyQVJGZOYSLNPPIA-UHFFFAOYSA-N
MW256.39 g/mol
LogP2.09
Rot. Bonds1

About 7-(2-hydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol

7-(2-hydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol (PubChem CID 162870708) has the molecular formula C15H28O3 and a molecular weight of 256.39 g/mol. Its IUPAC name is 7-(2-hydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol.

Molecular Properties

Compound Name7-(2-hydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol
PubChem CID162870708
Molecular FormulaC15H28O3
Molecular Weight256.39 g/mol
Exact Mass256.20
IUPAC Name7-(2-hydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol
SMILESCC(C)(O)C1CCC(C)(O)C2CCC(C)(O)C2C1
InChIInChI=1S/C15H28O3/c1-13(2,16)10-5-7-14(3,17)11-6-8-15(4,18)12(11)9-10/h10-12,16-18H,5-9H2,1-4H3
InChIKeyQVJGZOYSLNPPIA-UHFFFAOYSA-N
XLogP2.09
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(2-hydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol?
The IUPAC name of 7-(2-hydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol (CID 162870708) is 7-(2-hydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol.
What is the SMILES notation for 7-(2-hydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol?
The canonical SMILES for 7-(2-hydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol is CC(C)(O)C1CCC(C)(O)C2CCC(C)(O)C2C1.
What is the InChIKey of 7-(2-hydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol?
The InChIKey is QVJGZOYSLNPPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O3/c1-13(2,16)10-5-7-14(3,17)11-6-8-15(4,18)12(11)9-10/h10-12,16-18H,5-9H2,1-4H3.
What are the key properties of 7-(2-hydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol?
7-(2-hydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol has a molecular weight of 256.39 g/mol, XLogP of 2.09, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-hydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol is sourced from PubChem (CID 162870708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).