2-hydroxy-6-[(1R,4S)-4-hydroxy-4-methylcyclohex-2-en-1-yl]-2-methylheptan-3-one

C15H26O3 — CID 139585723

IUPAC2-hydroxy-6-[(1R,4S)-4-hydroxy-4-methylcyclohex-2-en-1-yl]-2-methylheptan-3-one
SMILESCC(CCC(=O)C(C)(C)O)[C@@H]1C=C[C@@](C)(O)CC1
InChIInChI=1S/C15H26O3/c1-11(5-6-13(16)14(2,3)17)12-7-9-15(4,18)10-8-12/h7,9,11-12,17-18H,5-6,8,10H2,1-4H3/t11?,12-,15-/m1/s1
InChIKeySIPNOLNROKKJJJ-AADWAWOOSA-N
MW254.37 g/mol
LogP2.46
Rot. Bonds5

About 2-hydroxy-6-[(1R,4S)-4-hydroxy-4-methylcyclohex-2-en-1-yl]-2-methylheptan-3-one

2-hydroxy-6-[(1R,4S)-4-hydroxy-4-methylcyclohex-2-en-1-yl]-2-methylheptan-3-one (PubChem CID 139585723) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is 2-hydroxy-6-[(1R,4S)-4-hydroxy-4-methylcyclohex-2-en-1-yl]-2-methylheptan-3-one.

Molecular Properties

Compound Name2-hydroxy-6-[(1R,4S)-4-hydroxy-4-methylcyclohex-2-en-1-yl]-2-methylheptan-3-one
PubChem CID139585723
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name2-hydroxy-6-[(1R,4S)-4-hydroxy-4-methylcyclohex-2-en-1-yl]-2-methylheptan-3-one
SMILESCC(CCC(=O)C(C)(C)O)[C@@H]1C=C[C@@](C)(O)CC1
InChIInChI=1S/C15H26O3/c1-11(5-6-13(16)14(2,3)17)12-7-9-15(4,18)10-8-12/h7,9,11-12,17-18H,5-6,8,10H2,1-4H3/t11?,12-,15-/m1/s1
InChIKeySIPNOLNROKKJJJ-AADWAWOOSA-N
XLogP2.46
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-hydroxy-6-[(1R,4S)-4-hydroxy-4-methylcyclohex-2-en-1-yl]-2-methylheptan-3-one?
The IUPAC name of 2-hydroxy-6-[(1R,4S)-4-hydroxy-4-methylcyclohex-2-en-1-yl]-2-methylheptan-3-one (CID 139585723) is 2-hydroxy-6-[(1R,4S)-4-hydroxy-4-methylcyclohex-2-en-1-yl]-2-methylheptan-3-one.
What is the SMILES notation for 2-hydroxy-6-[(1R,4S)-4-hydroxy-4-methylcyclohex-2-en-1-yl]-2-methylheptan-3-one?
The canonical SMILES for 2-hydroxy-6-[(1R,4S)-4-hydroxy-4-methylcyclohex-2-en-1-yl]-2-methylheptan-3-one is CC(CCC(=O)C(C)(C)O)[C@@H]1C=C[C@@](C)(O)CC1.
What is the InChIKey of 2-hydroxy-6-[(1R,4S)-4-hydroxy-4-methylcyclohex-2-en-1-yl]-2-methylheptan-3-one?
The InChIKey is SIPNOLNROKKJJJ-AADWAWOOSA-N. The full InChI is InChI=1S/C15H26O3/c1-11(5-6-13(16)14(2,3)17)12-7-9-15(4,18)10-8-12/h7,9,11-12,17-18H,5-6,8,10H2,1-4H3/t11?,12-,15-/m1/s1.
What are the key properties of 2-hydroxy-6-[(1R,4S)-4-hydroxy-4-methylcyclohex-2-en-1-yl]-2-methylheptan-3-one?
2-hydroxy-6-[(1R,4S)-4-hydroxy-4-methylcyclohex-2-en-1-yl]-2-methylheptan-3-one has a molecular weight of 254.37 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-6-[(1R,4S)-4-hydroxy-4-methylcyclohex-2-en-1-yl]-2-methylheptan-3-one is sourced from PubChem (CID 139585723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).