1-O-[(1S)-2-methoxy-2-oxo-1-phenylethyl] 4-O-methyl (2R)-2-hydroxy-2-(3-methylbut-2-enyl)butanedioate

C19H24O7 — CID 25215325

IUPAC1-O-[(1S)-2-methoxy-2-oxo-1-phenylethyl] 4-O-methyl (2R)-2-hydroxy-2-(3-methylbut-2-enyl)butanedioate
SMILESCOC(=O)C[C@](O)(CC=C(C)C)C(=O)O[C@H](C(=O)OC)c1ccccc1
InChIInChI=1S/C19H24O7/c1-13(2)10-11-19(23,12-15(20)24-3)18(22)26-16(17(21)25-4)14-8-6-5-7-9-14/h5-10,16,23H,11-12H2,1-4H3/t16-,19+/m0/s1
InChIKeyNGJMPKLODVMWKR-QFBILLFUSA-N
MW364.39 g/mol
LogP2.09
Rot. Bonds8

About 1-O-[(1S)-2-methoxy-2-oxo-1-phenylethyl] 4-O-methyl (2R)-2-hydroxy-2-(3-methylbut-2-enyl)butanedioate

1-O-[(1S)-2-methoxy-2-oxo-1-phenylethyl] 4-O-methyl (2R)-2-hydroxy-2-(3-methylbut-2-enyl)butanedioate (PubChem CID 25215325) has the molecular formula C19H24O7 and a molecular weight of 364.39 g/mol. Its IUPAC name is 1-O-[(1S)-2-methoxy-2-oxo-1-phenylethyl] 4-O-methyl (2R)-2-hydroxy-2-(3-methylbut-2-enyl)butanedioate.

Molecular Properties

Compound Name1-O-[(1S)-2-methoxy-2-oxo-1-phenylethyl] 4-O-methyl (2R)-2-hydroxy-2-(3-methylbut-2-enyl)butanedioate
PubChem CID25215325
Molecular FormulaC19H24O7
Molecular Weight364.39 g/mol
Exact Mass364.15
IUPAC Name1-O-[(1S)-2-methoxy-2-oxo-1-phenylethyl] 4-O-methyl (2R)-2-hydroxy-2-(3-methylbut-2-enyl)butanedioate
SMILESCOC(=O)C[C@](O)(CC=C(C)C)C(=O)O[C@H](C(=O)OC)c1ccccc1
InChIInChI=1S/C19H24O7/c1-13(2)10-11-19(23,12-15(20)24-3)18(22)26-16(17(21)25-4)14-8-6-5-7-9-14/h5-10,16,23H,11-12H2,1-4H3/t16-,19+/m0/s1
InChIKeyNGJMPKLODVMWKR-QFBILLFUSA-N
XLogP2.09
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-O-ethyl 4-O-[(1R)-2-hydroxy-1,2,2-triphenylethyl] 2-hydroxy-2-(3-methylbut-2-enyl)butanedioate
CID 71227933
(2-methoxy-2-oxo-1-phenylethyl) 3-oxobutanoate
CID 54537935
methyl 2-(2-bromoacetyl)oxy-2-phenylacetate
CID 87076248
methyl 2-phenyl-2-prop-2-enoxyacetate
CID 13341026
methyl (2R)-2-phenyl-2-prop-2-enoxyacetate
CID 5324854
methyl (2R)-2-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-2-phenylacetate
CID 45114266
2-(2-bromophenyl)-2-ethoxycarbonyl-5-methylhex-4-enoic acid
CID 103975096
[(1R)-2-methoxy-2-oxo-1-phenylethyl] benzoate
CID 11747638
methyl 2-(2-amino-2-methylpropoxy)-2-phenylacetate
CID 82353260
methyl 2-phenyl-2-propan-2-yloxyacetate
CID 75094315
methyl (2S)-2-phenyl-2-propan-2-yloxyacetate
CID 102179999
methyl 2-phenyl-2-(trifluoromethylsulfonyloxy)acetate
CID 14104123

Frequently Asked Questions

What is the IUPAC name of 1-O-[(1S)-2-methoxy-2-oxo-1-phenylethyl] 4-O-methyl (2R)-2-hydroxy-2-(3-methylbut-2-enyl)butanedioate?
The IUPAC name of 1-O-[(1S)-2-methoxy-2-oxo-1-phenylethyl] 4-O-methyl (2R)-2-hydroxy-2-(3-methylbut-2-enyl)butanedioate (CID 25215325) is 1-O-[(1S)-2-methoxy-2-oxo-1-phenylethyl] 4-O-methyl (2R)-2-hydroxy-2-(3-methylbut-2-enyl)butanedioate.
What is the SMILES notation for 1-O-[(1S)-2-methoxy-2-oxo-1-phenylethyl] 4-O-methyl (2R)-2-hydroxy-2-(3-methylbut-2-enyl)butanedioate?
The canonical SMILES for 1-O-[(1S)-2-methoxy-2-oxo-1-phenylethyl] 4-O-methyl (2R)-2-hydroxy-2-(3-methylbut-2-enyl)butanedioate is COC(=O)C[C@](O)(CC=C(C)C)C(=O)O[C@H](C(=O)OC)c1ccccc1.
What is the InChIKey of 1-O-[(1S)-2-methoxy-2-oxo-1-phenylethyl] 4-O-methyl (2R)-2-hydroxy-2-(3-methylbut-2-enyl)butanedioate?
The InChIKey is NGJMPKLODVMWKR-QFBILLFUSA-N. The full InChI is InChI=1S/C19H24O7/c1-13(2)10-11-19(23,12-15(20)24-3)18(22)26-16(17(21)25-4)14-8-6-5-7-9-14/h5-10,16,23H,11-12H2,1-4H3/t16-,19+/m0/s1.
What are the key properties of 1-O-[(1S)-2-methoxy-2-oxo-1-phenylethyl] 4-O-methyl (2R)-2-hydroxy-2-(3-methylbut-2-enyl)butanedioate?
1-O-[(1S)-2-methoxy-2-oxo-1-phenylethyl] 4-O-methyl (2R)-2-hydroxy-2-(3-methylbut-2-enyl)butanedioate has a molecular weight of 364.39 g/mol, XLogP of 2.09, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(1S)-2-methoxy-2-oxo-1-phenylethyl] 4-O-methyl (2R)-2-hydroxy-2-(3-methylbut-2-enyl)butanedioate is sourced from PubChem (CID 25215325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).