(4S,5S)-4-ethyl-4,5-dihydroxy-5-methoxyhexan-3-one

C9H18O4 — CID 97050418

IUPAC(4S,5S)-4-ethyl-4,5-dihydroxy-5-methoxyhexan-3-one
SMILESCCC(=O)[C@@](O)(CC)[C@@](C)(O)OC
InChIInChI=1S/C9H18O4/c1-5-7(10)9(12,6-2)8(3,11)13-4/h11-12H,5-6H2,1-4H3/t8-,9-/m0/s1
InChIKeyCQMXSELOKVBEMZ-IUCAKERBSA-N
MW190.24 g/mol
LogP0.46
Rot. Bonds5

About (4S,5S)-4-ethyl-4,5-dihydroxy-5-methoxyhexan-3-one

(4S,5S)-4-ethyl-4,5-dihydroxy-5-methoxyhexan-3-one (PubChem CID 97050418) has the molecular formula C9H18O4 and a molecular weight of 190.24 g/mol. Its IUPAC name is (4S,5S)-4-ethyl-4,5-dihydroxy-5-methoxyhexan-3-one.

Molecular Properties

Compound Name(4S,5S)-4-ethyl-4,5-dihydroxy-5-methoxyhexan-3-one
PubChem CID97050418
Molecular FormulaC9H18O4
Molecular Weight190.24 g/mol
Exact Mass190.12
IUPAC Name(4S,5S)-4-ethyl-4,5-dihydroxy-5-methoxyhexan-3-one
SMILESCCC(=O)[C@@](O)(CC)[C@@](C)(O)OC
InChIInChI=1S/C9H18O4/c1-5-7(10)9(12,6-2)8(3,11)13-4/h11-12H,5-6H2,1-4H3/t8-,9-/m0/s1
InChIKeyCQMXSELOKVBEMZ-IUCAKERBSA-N
XLogP0.46
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(4R,5R)-5-bromo-4-ethyl-4,5-dihydroxyhexan-3-one
CID 97050275
(4R,5S)-4-ethyl-4,5-dihydroxy-5-phenoxyhexan-3-one
CID 124638845
1,2-dimethoxy-2-methylpentan-3-one
CID 83225929
2-methoxy-2-methylpropane;pentan-3-one
CID 87285903
2-ethyl-2-hydroxy-3,3-dimethylbutanoic acid
CID 83694809
3-ethyl-3-hydroxy-7-methoxy-7-methyloctan-4-one
CID 103446930
2,2-diethoxypentan-3-one
CID 163406008
2,2-difluoropentan-3-one
CID 23462566
4-ethyl-4-methoxy-2,2-dimethylhexan-3-one
CID 116747534
dimethyl butanedioate;2-methylbutan-2-ol
CID 174977208
1-methoxyethane-1,1-diol;propan-2-one
CID 88831633
2,3-dihydroxy-2,3-di(propanoyl)butanedioic acid
CID 22153533

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-ethyl-4,5-dihydroxy-5-methoxyhexan-3-one?
The IUPAC name of (4S,5S)-4-ethyl-4,5-dihydroxy-5-methoxyhexan-3-one (CID 97050418) is (4S,5S)-4-ethyl-4,5-dihydroxy-5-methoxyhexan-3-one.
What is the SMILES notation for (4S,5S)-4-ethyl-4,5-dihydroxy-5-methoxyhexan-3-one?
The canonical SMILES for (4S,5S)-4-ethyl-4,5-dihydroxy-5-methoxyhexan-3-one is CCC(=O)[C@@](O)(CC)[C@@](C)(O)OC.
What is the InChIKey of (4S,5S)-4-ethyl-4,5-dihydroxy-5-methoxyhexan-3-one?
The InChIKey is CQMXSELOKVBEMZ-IUCAKERBSA-N. The full InChI is InChI=1S/C9H18O4/c1-5-7(10)9(12,6-2)8(3,11)13-4/h11-12H,5-6H2,1-4H3/t8-,9-/m0/s1.
What are the key properties of (4S,5S)-4-ethyl-4,5-dihydroxy-5-methoxyhexan-3-one?
(4S,5S)-4-ethyl-4,5-dihydroxy-5-methoxyhexan-3-one has a molecular weight of 190.24 g/mol, XLogP of 0.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-ethyl-4,5-dihydroxy-5-methoxyhexan-3-one is sourced from PubChem (CID 97050418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).