3a-(hydroxymethyl)-6-(2-hydroxypropan-2-yl)-8a-methyl-2,3,5,6,7,8-hexahydro-1H-azulen-4-one

C15H26O3 — CID 163192703

IUPAC3a-(hydroxymethyl)-6-(2-hydroxypropan-2-yl)-8a-methyl-2,3,5,6,7,8-hexahydro-1H-azulen-4-one
SMILESCC(C)(O)C1CCC2(C)CCCC2(CO)C(=O)C1
InChIInChI=1S/C15H26O3/c1-13(2,18)11-5-8-14(3)6-4-7-15(14,10-16)12(17)9-11/h11,16,18H,4-10H2,1-3H3
InChIKeyNVKHSRLHWCUMKO-UHFFFAOYSA-N
MW254.37 g/mol
LogP2.30
Rot. Bonds2

About 3a-(hydroxymethyl)-6-(2-hydroxypropan-2-yl)-8a-methyl-2,3,5,6,7,8-hexahydro-1H-azulen-4-one

3a-(hydroxymethyl)-6-(2-hydroxypropan-2-yl)-8a-methyl-2,3,5,6,7,8-hexahydro-1H-azulen-4-one (PubChem CID 163192703) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is 3a-(hydroxymethyl)-6-(2-hydroxypropan-2-yl)-8a-methyl-2,3,5,6,7,8-hexahydro-1H-azulen-4-one.

Molecular Properties

Compound Name3a-(hydroxymethyl)-6-(2-hydroxypropan-2-yl)-8a-methyl-2,3,5,6,7,8-hexahydro-1H-azulen-4-one
PubChem CID163192703
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name3a-(hydroxymethyl)-6-(2-hydroxypropan-2-yl)-8a-methyl-2,3,5,6,7,8-hexahydro-1H-azulen-4-one
SMILESCC(C)(O)C1CCC2(C)CCCC2(CO)C(=O)C1
InChIInChI=1S/C15H26O3/c1-13(2,18)11-5-8-14(3)6-4-7-15(14,10-16)12(17)9-11/h11,16,18H,4-10H2,1-3H3
InChIKeyNVKHSRLHWCUMKO-UHFFFAOYSA-N
XLogP2.30
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3a-(hydroxymethyl)-6-(2-hydroxypropan-2-yl)-8a-methyl-2,3,5,6,7,8-hexahydro-1H-azulen-4-one?
The IUPAC name of 3a-(hydroxymethyl)-6-(2-hydroxypropan-2-yl)-8a-methyl-2,3,5,6,7,8-hexahydro-1H-azulen-4-one (CID 163192703) is 3a-(hydroxymethyl)-6-(2-hydroxypropan-2-yl)-8a-methyl-2,3,5,6,7,8-hexahydro-1H-azulen-4-one.
What is the SMILES notation for 3a-(hydroxymethyl)-6-(2-hydroxypropan-2-yl)-8a-methyl-2,3,5,6,7,8-hexahydro-1H-azulen-4-one?
The canonical SMILES for 3a-(hydroxymethyl)-6-(2-hydroxypropan-2-yl)-8a-methyl-2,3,5,6,7,8-hexahydro-1H-azulen-4-one is CC(C)(O)C1CCC2(C)CCCC2(CO)C(=O)C1.
What is the InChIKey of 3a-(hydroxymethyl)-6-(2-hydroxypropan-2-yl)-8a-methyl-2,3,5,6,7,8-hexahydro-1H-azulen-4-one?
The InChIKey is NVKHSRLHWCUMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O3/c1-13(2,18)11-5-8-14(3)6-4-7-15(14,10-16)12(17)9-11/h11,16,18H,4-10H2,1-3H3.
What are the key properties of 3a-(hydroxymethyl)-6-(2-hydroxypropan-2-yl)-8a-methyl-2,3,5,6,7,8-hexahydro-1H-azulen-4-one?
3a-(hydroxymethyl)-6-(2-hydroxypropan-2-yl)-8a-methyl-2,3,5,6,7,8-hexahydro-1H-azulen-4-one has a molecular weight of 254.37 g/mol, XLogP of 2.30, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-(hydroxymethyl)-6-(2-hydroxypropan-2-yl)-8a-methyl-2,3,5,6,7,8-hexahydro-1H-azulen-4-one is sourced from PubChem (CID 163192703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).