(3S)-3-methoxy-5,6-dioxo-6-phenylmethoxyhexanoic acid

C14H16O6 — CID 134386529

IUPAC(3S)-3-methoxy-5,6-dioxo-6-phenylmethoxyhexanoic acid
SMILESCO[C@H](CC(=O)O)CC(=O)C(=O)OCc1ccccc1
InChIInChI=1S/C14H16O6/c1-19-11(8-13(16)17)7-12(15)14(18)20-9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,16,17)/t11-/m0/s1
InChIKeyQWRUTHXEYTXCNX-NSHDSACASA-N
MW280.28 g/mol
LogP1.18
Rot. Bonds8

About (3S)-3-methoxy-5,6-dioxo-6-phenylmethoxyhexanoic acid

(3S)-3-methoxy-5,6-dioxo-6-phenylmethoxyhexanoic acid (PubChem CID 134386529) has the molecular formula C14H16O6 and a molecular weight of 280.28 g/mol. Its IUPAC name is (3S)-3-methoxy-5,6-dioxo-6-phenylmethoxyhexanoic acid.

Molecular Properties

Compound Name(3S)-3-methoxy-5,6-dioxo-6-phenylmethoxyhexanoic acid
PubChem CID134386529
Molecular FormulaC14H16O6
Molecular Weight280.28 g/mol
Exact Mass280.09
IUPAC Name(3S)-3-methoxy-5,6-dioxo-6-phenylmethoxyhexanoic acid
SMILESCO[C@H](CC(=O)O)CC(=O)C(=O)OCc1ccccc1
InChIInChI=1S/C14H16O6/c1-19-11(8-13(16)17)7-12(15)14(18)20-9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,16,17)/t11-/m0/s1
InChIKeyQWRUTHXEYTXCNX-NSHDSACASA-N
XLogP1.18
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S)-3-methoxy-5,6-dioxo-6-phenylmethoxyhexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 5-methyl-2-oxohexanoate
CID 18370146
3-hydroxy-4-oxo-4-phenylmethoxybutanoic acid
CID 14585849
4-oxo-4-phenylmethoxy-3-phenylmethoxycarbonylbutanoic acid
CID 23598271
(3R)-3-amino-4-oxo-4-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]butanoic acid
CID 102425705
(3S)-3-phenylmethoxypentanoic acid
CID 57355663
(3R)-3-(methoxymethyl)-4-oxo-4-phenylmethoxybutanoic acid
CID 175165808
(3S,4S)-3-ethoxycarbonyl-4-phenylmethoxycarbonylhexanedioic acid
CID 130401923
2-(2-oxo-2-phenylmethoxyethyl)butanedioic acid
CID 22986863
3-O-benzyl 1-O-methyl 2-aminopropanedioate;hydrochloride
CID 14861668
dimethyl 2-[4-[1,3-dioxo-1,3-bis(phenylmethoxy)propan-2-ylidene]cyclohexa-2,5-dien-1-ylidene]propanedioate
CID 101114631
(3S)-4-[[(1R)-1-carboxyethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 70372183
benzyl 2-oxodecanoate
CID 18370296

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methoxy-5,6-dioxo-6-phenylmethoxyhexanoic acid?
The IUPAC name of (3S)-3-methoxy-5,6-dioxo-6-phenylmethoxyhexanoic acid (CID 134386529) is (3S)-3-methoxy-5,6-dioxo-6-phenylmethoxyhexanoic acid.
What is the SMILES notation for (3S)-3-methoxy-5,6-dioxo-6-phenylmethoxyhexanoic acid?
The canonical SMILES for (3S)-3-methoxy-5,6-dioxo-6-phenylmethoxyhexanoic acid is CO[C@H](CC(=O)O)CC(=O)C(=O)OCc1ccccc1.
What is the InChIKey of (3S)-3-methoxy-5,6-dioxo-6-phenylmethoxyhexanoic acid?
The InChIKey is QWRUTHXEYTXCNX-NSHDSACASA-N. The full InChI is InChI=1S/C14H16O6/c1-19-11(8-13(16)17)7-12(15)14(18)20-9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,16,17)/t11-/m0/s1.
What are the key properties of (3S)-3-methoxy-5,6-dioxo-6-phenylmethoxyhexanoic acid?
(3S)-3-methoxy-5,6-dioxo-6-phenylmethoxyhexanoic acid has a molecular weight of 280.28 g/mol, XLogP of 1.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methoxy-5,6-dioxo-6-phenylmethoxyhexanoic acid is sourced from PubChem (CID 134386529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).