1-O-ethyl 4-O-[(1R)-2-hydroxy-1,2,2-triphenylethyl] 2-hydroxy-2-(3-methylbut-2-enyl)butanedioate

C31H34O6 — CID 71227933

IUPAC1-O-ethyl 4-O-[(1R)-2-hydroxy-1,2,2-triphenylethyl] 2-hydroxy-2-(3-methylbut-2-enyl)butanedioate
SMILESCCOC(=O)C(O)(CC=C(C)C)CC(=O)O[C@H](c1ccccc1)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H34O6/c1-4-36-29(33)30(34,21-20-23(2)3)22-27(32)37-28(24-14-8-5-9-15-24)31(35,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-20,28,34-35H,4,21-22H2,1-3H3/t28-,30?/m1/s1
InChIKeyGWYCWALCMAGEGG-KFMIKNBQSA-N
MW502.61 g/mol
LogP5.25
Rot. Bonds11

About 1-O-ethyl 4-O-[(1R)-2-hydroxy-1,2,2-triphenylethyl] 2-hydroxy-2-(3-methylbut-2-enyl)butanedioate

1-O-ethyl 4-O-[(1R)-2-hydroxy-1,2,2-triphenylethyl] 2-hydroxy-2-(3-methylbut-2-enyl)butanedioate (PubChem CID 71227933) has the molecular formula C31H34O6 and a molecular weight of 502.61 g/mol. Its IUPAC name is 1-O-ethyl 4-O-[(1R)-2-hydroxy-1,2,2-triphenylethyl] 2-hydroxy-2-(3-methylbut-2-enyl)butanedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-[(1R)-2-hydroxy-1,2,2-triphenylethyl] 2-hydroxy-2-(3-methylbut-2-enyl)butanedioate
PubChem CID71227933
Molecular FormulaC31H34O6
Molecular Weight502.61 g/mol
Exact Mass502.24
IUPAC Name1-O-ethyl 4-O-[(1R)-2-hydroxy-1,2,2-triphenylethyl] 2-hydroxy-2-(3-methylbut-2-enyl)butanedioate
SMILESCCOC(=O)C(O)(CC=C(C)C)CC(=O)O[C@H](c1ccccc1)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H34O6/c1-4-36-29(33)30(34,21-20-23(2)3)22-27(32)37-28(24-14-8-5-9-15-24)31(35,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-20,28,34-35H,4,21-22H2,1-3H3/t28-,30?/m1/s1
InChIKeyGWYCWALCMAGEGG-KFMIKNBQSA-N
XLogP5.25
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.61
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-O-ethyl 4-O-[(1R)-2-hydroxy-1,2,2-triphenylethyl] 2-hydroxy-2-(3-methylbut-2-enyl)butanedioate with MolForge

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Related Compounds

1-O-[(1S)-2-methoxy-2-oxo-1-phenylethyl] 4-O-methyl (2R)-2-hydroxy-2-(3-methylbut-2-enyl)butanedioate
CID 25215325
ethyl (4E)-2-hydroxy-5,9-dimethyl-2-phenyldeca-4,8-dienoate
CID 102457391
2-(2-bromophenyl)-2-ethoxycarbonyl-5-methylhex-4-enoic acid
CID 103975096
(2S)-2-(1-hydroxyethenoxy)-1,1,2-triphenylethanol
CID 14061039
ethyl 2-hydroxy-2-methoxy-2-phenylacetate
CID 163409597
ethyl 2-hydroxy-2-methyl-3-phenylpent-4-enoate
CID 11107268
diethyl 2-phenyl-2-[(Z)-3-phenylprop-2-enyl]propanedioate
CID 134872871
ethyl (2S)-2-amino-2-phenylpropanoate
CID 86615568
diethyl 2-iodo-2-phenylpropanedioate
CID 168868817
[(1R)-2,2,2-trifluoro-1-phenylethyl] 2-chloroacetate
CID 14113255
ethyl (Z,5R)-5-hydroxy-5-phenylhex-2-enoate
CID 11999994
ethyl (2R)-2-amino-2-phenylacetate
CID 6922658

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-[(1R)-2-hydroxy-1,2,2-triphenylethyl] 2-hydroxy-2-(3-methylbut-2-enyl)butanedioate?
The IUPAC name of 1-O-ethyl 4-O-[(1R)-2-hydroxy-1,2,2-triphenylethyl] 2-hydroxy-2-(3-methylbut-2-enyl)butanedioate (CID 71227933) is 1-O-ethyl 4-O-[(1R)-2-hydroxy-1,2,2-triphenylethyl] 2-hydroxy-2-(3-methylbut-2-enyl)butanedioate.
What is the SMILES notation for 1-O-ethyl 4-O-[(1R)-2-hydroxy-1,2,2-triphenylethyl] 2-hydroxy-2-(3-methylbut-2-enyl)butanedioate?
The canonical SMILES for 1-O-ethyl 4-O-[(1R)-2-hydroxy-1,2,2-triphenylethyl] 2-hydroxy-2-(3-methylbut-2-enyl)butanedioate is CCOC(=O)C(O)(CC=C(C)C)CC(=O)O[C@H](c1ccccc1)C(O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-O-ethyl 4-O-[(1R)-2-hydroxy-1,2,2-triphenylethyl] 2-hydroxy-2-(3-methylbut-2-enyl)butanedioate?
The InChIKey is GWYCWALCMAGEGG-KFMIKNBQSA-N. The full InChI is InChI=1S/C31H34O6/c1-4-36-29(33)30(34,21-20-23(2)3)22-27(32)37-28(24-14-8-5-9-15-24)31(35,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-20,28,34-35H,4,21-22H2,1-3H3/t28-,30?/m1/s1.
What are the key properties of 1-O-ethyl 4-O-[(1R)-2-hydroxy-1,2,2-triphenylethyl] 2-hydroxy-2-(3-methylbut-2-enyl)butanedioate?
1-O-ethyl 4-O-[(1R)-2-hydroxy-1,2,2-triphenylethyl] 2-hydroxy-2-(3-methylbut-2-enyl)butanedioate has a molecular weight of 502.61 g/mol, XLogP of 5.25, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-[(1R)-2-hydroxy-1,2,2-triphenylethyl] 2-hydroxy-2-(3-methylbut-2-enyl)butanedioate is sourced from PubChem (CID 71227933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).