4-O-ethyl 7-O-methyl (2S,4S,5R)-2,4-diphenyl-5-thiophen-2-yl-5H-1,3-dioxepine-4,7-dicarboxylate

C26H24O6S — CID 162417464

IUPAC4-O-ethyl 7-O-methyl (2S,4S,5R)-2,4-diphenyl-5-thiophen-2-yl-5H-1,3-dioxepine-4,7-dicarboxylate
SMILESCCOC(=O)[C@]1(c2ccccc2)O[C@@H](c2ccccc2)OC(C(=O)OC)=C[C@H]1c1cccs1
InChIInChI=1S/C26H24O6S/c1-3-30-25(28)26(19-13-8-5-9-14-19)20(22-15-10-16-33-22)17-21(23(27)29-2)31-24(32-26)18-11-6-4-7-12-18/h4-17,20,24H,3H2,1-2H3/t20-,24-,26+/m0/s1
InChIKeyKFMUOYBPUNYZED-OCDQVXHZSA-N
MW464.54 g/mol
LogP5.09
Rot. Bonds6

About 4-O-ethyl 7-O-methyl (2S,4S,5R)-2,4-diphenyl-5-thiophen-2-yl-5H-1,3-dioxepine-4,7-dicarboxylate

4-O-ethyl 7-O-methyl (2S,4S,5R)-2,4-diphenyl-5-thiophen-2-yl-5H-1,3-dioxepine-4,7-dicarboxylate (PubChem CID 162417464) has the molecular formula C26H24O6S and a molecular weight of 464.54 g/mol. Its IUPAC name is 4-O-ethyl 7-O-methyl (2S,4S,5R)-2,4-diphenyl-5-thiophen-2-yl-5H-1,3-dioxepine-4,7-dicarboxylate.

Molecular Properties

Compound Name4-O-ethyl 7-O-methyl (2S,4S,5R)-2,4-diphenyl-5-thiophen-2-yl-5H-1,3-dioxepine-4,7-dicarboxylate
PubChem CID162417464
Molecular FormulaC26H24O6S
Molecular Weight464.54 g/mol
Exact Mass464.13
IUPAC Name4-O-ethyl 7-O-methyl (2S,4S,5R)-2,4-diphenyl-5-thiophen-2-yl-5H-1,3-dioxepine-4,7-dicarboxylate
SMILESCCOC(=O)[C@]1(c2ccccc2)O[C@@H](c2ccccc2)OC(C(=O)OC)=C[C@H]1c1cccs1
InChIInChI=1S/C26H24O6S/c1-3-30-25(28)26(19-13-8-5-9-14-19)20(22-15-10-16-33-22)17-21(23(27)29-2)31-24(32-26)18-11-6-4-7-12-18/h4-17,20,24H,3H2,1-2H3/t20-,24-,26+/m0/s1
InChIKeyKFMUOYBPUNYZED-OCDQVXHZSA-N
XLogP5.09
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.54
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-O-ethyl 7-O-methyl (2S,4S,5R)-2,4-diphenyl-5-thiophen-2-yl-5H-1,3-dioxepine-4,7-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

[1-(1-Oxoisochromen-3-yl)cyclohexyl] thiophene-2-carboxylate
CID 44142582
(7-Methyl-6,8-dioxo-3-thiophen-3-ylisochromen-7-yl) 3-phenylpropanoate
CID 16745581
5-Diethoxymethyl-3-phenyl-thiophene-2-carboxylic acid methyl ester
CID 68226794
[2-Oxo-2-(4-phenylphenyl)ethyl] 5-methylthiophene-2-carboxylate
CID 2356090
(2-Oxo-1,2-diphenylethyl) 2-thiophen-3-ylacetate
CID 4389459
Tert-butyl 2-[4-[[5-(1,3-dioxolan-2-yl)-3-propylthiophen-2-yl]methyl]-3-fluorophenyl]benzoate
CID 58359354
(2S,5R)-2-tert-butyl-5-[(4-fluorophenyl)sulfanylmethyl]-5-phenyl-1,3-dioxolan-4-one
CID 68022938
2-Tert-butyl-5-[(4-fluorophenyl)sulfanylmethyl]-5-phenyl-1,3-dioxolan-4-one
CID 77389777
2-(Biphenyl-4-yl)-2-oxoethyl thiophene-2-carboxylate
CID 802042
tert-butyl (2R,3S,4R)-2-(2-oxoethyl)-4-phenyl-3-thiophen-2-yl-3,4-dihydro-2H-pyran-6-carboxylate
CID 134947357
(2-Oxo-1-phenyl-2-phenylmethoxyethyl) thiophene-3-carboxylate
CID 134963139
[5-[(2S,4S,5S)-2,5-diethyl-4-thiophen-3-yl-1,3-dioxolan-4-yl]-2-phenylcyclohexa-1,5-dien-1-yl] benzoate
CID 135060930

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 7-O-methyl (2S,4S,5R)-2,4-diphenyl-5-thiophen-2-yl-5H-1,3-dioxepine-4,7-dicarboxylate?
The IUPAC name of 4-O-ethyl 7-O-methyl (2S,4S,5R)-2,4-diphenyl-5-thiophen-2-yl-5H-1,3-dioxepine-4,7-dicarboxylate (CID 162417464) is 4-O-ethyl 7-O-methyl (2S,4S,5R)-2,4-diphenyl-5-thiophen-2-yl-5H-1,3-dioxepine-4,7-dicarboxylate.
What is the SMILES notation for 4-O-ethyl 7-O-methyl (2S,4S,5R)-2,4-diphenyl-5-thiophen-2-yl-5H-1,3-dioxepine-4,7-dicarboxylate?
The canonical SMILES for 4-O-ethyl 7-O-methyl (2S,4S,5R)-2,4-diphenyl-5-thiophen-2-yl-5H-1,3-dioxepine-4,7-dicarboxylate is CCOC(=O)[C@]1(c2ccccc2)O[C@@H](c2ccccc2)OC(C(=O)OC)=C[C@H]1c1cccs1.
What is the InChIKey of 4-O-ethyl 7-O-methyl (2S,4S,5R)-2,4-diphenyl-5-thiophen-2-yl-5H-1,3-dioxepine-4,7-dicarboxylate?
The InChIKey is KFMUOYBPUNYZED-OCDQVXHZSA-N. The full InChI is InChI=1S/C26H24O6S/c1-3-30-25(28)26(19-13-8-5-9-14-19)20(22-15-10-16-33-22)17-21(23(27)29-2)31-24(32-26)18-11-6-4-7-12-18/h4-17,20,24H,3H2,1-2H3/t20-,24-,26+/m0/s1.
What are the key properties of 4-O-ethyl 7-O-methyl (2S,4S,5R)-2,4-diphenyl-5-thiophen-2-yl-5H-1,3-dioxepine-4,7-dicarboxylate?
4-O-ethyl 7-O-methyl (2S,4S,5R)-2,4-diphenyl-5-thiophen-2-yl-5H-1,3-dioxepine-4,7-dicarboxylate has a molecular weight of 464.54 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 7-O-methyl (2S,4S,5R)-2,4-diphenyl-5-thiophen-2-yl-5H-1,3-dioxepine-4,7-dicarboxylate is sourced from PubChem (CID 162417464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).