3-O-[(2S)-1-methoxy-1-oxobutan-2-yl] 1-O-methyl benzene-1,3-dicarboxylate

C14H16O6 — CID 97191717

IUPAC3-O-[(2S)-1-methoxy-1-oxobutan-2-yl] 1-O-methyl benzene-1,3-dicarboxylate
SMILESCC[C@H](OC(=O)c1cccc(C(=O)OC)c1)C(=O)OC
InChIInChI=1S/C14H16O6/c1-4-11(14(17)19-3)20-13(16)10-7-5-6-9(8-10)12(15)18-2/h5-8,11H,4H2,1-3H3/t11-/m0/s1
InChIKeyWSZHJZQWQYCSGW-NSHDSACASA-N
MW280.28 g/mol
LogP1.58
Rot. Bonds5

About 3-O-[(2S)-1-methoxy-1-oxobutan-2-yl] 1-O-methyl benzene-1,3-dicarboxylate

3-O-[(2S)-1-methoxy-1-oxobutan-2-yl] 1-O-methyl benzene-1,3-dicarboxylate (PubChem CID 97191717) has the molecular formula C14H16O6 and a molecular weight of 280.28 g/mol. Its IUPAC name is 3-O-[(2S)-1-methoxy-1-oxobutan-2-yl] 1-O-methyl benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-[(2S)-1-methoxy-1-oxobutan-2-yl] 1-O-methyl benzene-1,3-dicarboxylate
PubChem CID97191717
Molecular FormulaC14H16O6
Molecular Weight280.28 g/mol
Exact Mass280.09
IUPAC Name3-O-[(2S)-1-methoxy-1-oxobutan-2-yl] 1-O-methyl benzene-1,3-dicarboxylate
SMILESCC[C@H](OC(=O)c1cccc(C(=O)OC)c1)C(=O)OC
InChIInChI=1S/C14H16O6/c1-4-11(14(17)19-3)20-13(16)10-7-5-6-9(8-10)12(15)18-2/h5-8,11H,4H2,1-3H3/t11-/m0/s1
InChIKeyWSZHJZQWQYCSGW-NSHDSACASA-N
XLogP1.58
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

CID 70265363
CID 70265363
CID 159558349
CID 159558349
azane;dimethyl benzene-1,3-dicarboxylate;hydron
CID 175196363
methyl 3-[(1R)-1-aminopropyl]benzoate
CID 55253997
1-O-methyl 3-O-(2-methylpropyl) benzene-1,3-dicarboxylate
CID 22571196
2-(3-methylbenzoyl)oxybutanoic acid
CID 126721013
methyl 3-(hydrazinecarbonyl)benzoate;hydrochloride
CID 122507435
[amino-(3-methoxycarbonylphenyl)methylidene]-hydroxyazanium
CID 6347246
methyl 3-(2,2-dibromoacetyl)benzoate
CID 87976251
methyl 3-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate
CID 82316702
methyl 3-ethoxybenzoate
CID 3267781
methyl 3-acetylbenzoate
CID 15094405

Frequently Asked Questions

What is the IUPAC name of 3-O-[(2S)-1-methoxy-1-oxobutan-2-yl] 1-O-methyl benzene-1,3-dicarboxylate?
The IUPAC name of 3-O-[(2S)-1-methoxy-1-oxobutan-2-yl] 1-O-methyl benzene-1,3-dicarboxylate (CID 97191717) is 3-O-[(2S)-1-methoxy-1-oxobutan-2-yl] 1-O-methyl benzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-[(2S)-1-methoxy-1-oxobutan-2-yl] 1-O-methyl benzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-[(2S)-1-methoxy-1-oxobutan-2-yl] 1-O-methyl benzene-1,3-dicarboxylate is CC[C@H](OC(=O)c1cccc(C(=O)OC)c1)C(=O)OC.
What is the InChIKey of 3-O-[(2S)-1-methoxy-1-oxobutan-2-yl] 1-O-methyl benzene-1,3-dicarboxylate?
The InChIKey is WSZHJZQWQYCSGW-NSHDSACASA-N. The full InChI is InChI=1S/C14H16O6/c1-4-11(14(17)19-3)20-13(16)10-7-5-6-9(8-10)12(15)18-2/h5-8,11H,4H2,1-3H3/t11-/m0/s1.
What are the key properties of 3-O-[(2S)-1-methoxy-1-oxobutan-2-yl] 1-O-methyl benzene-1,3-dicarboxylate?
3-O-[(2S)-1-methoxy-1-oxobutan-2-yl] 1-O-methyl benzene-1,3-dicarboxylate has a molecular weight of 280.28 g/mol, XLogP of 1.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[(2S)-1-methoxy-1-oxobutan-2-yl] 1-O-methyl benzene-1,3-dicarboxylate is sourced from PubChem (CID 97191717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).