(4R)-3-[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one

C44H43NO4S — CID 11563802

IUPAC(4R)-3-[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1N(C(=O)C[C@H](O)/C=C/CCSC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)OC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C44H43NO4S/c1-33(2)41-43(34-20-8-3-9-21-34,35-22-10-4-11-23-35)49-42(48)45(41)40(47)32-39(46)30-18-19-31-50-44(36-24-12-5-13-25-36,37-26-14-6-15-27-37)38-28-16-7-17-29-38/h3-18,20-30,33,39,41,46H,19,31-32H2,1-2H3/b30-18+/t39-,41-/m1/s1
InChIKeyHHUVAXKXRWUQOO-IRRHBCLQSA-N
MW681.90 g/mol
LogP9.36
Rot. Bonds13

About (4R)-3-[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one

(4R)-3-[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 11563802) has the molecular formula C44H43NO4S and a molecular weight of 681.90 g/mol. Its IUPAC name is (4R)-3-[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-3-[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID11563802
Molecular FormulaC44H43NO4S
Molecular Weight681.90 g/mol
Exact Mass681.29
IUPAC Name(4R)-3-[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1N(C(=O)C[C@H](O)/C=C/CCSC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)OC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C44H43NO4S/c1-33(2)41-43(34-20-8-3-9-21-34,35-22-10-4-11-23-35)49-42(48)45(41)40(47)32-39(46)30-18-19-31-50-44(36-24-12-5-13-25-36,37-26-14-6-15-27-37)38-28-16-7-17-29-38/h3-18,20-30,33,39,41,46H,19,31-32H2,1-2H3/b30-18+/t39-,41-/m1/s1
InChIKeyHHUVAXKXRWUQOO-IRRHBCLQSA-N
XLogP9.36
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.90
LogP ≤ 59.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(4S)-3-[(1S,2S)-2-hydroxy-2-phenyl-1-phenylsulfanylethyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 10744274
(4S)-3-[(1S,2S)-2-hydroxy-3-methyl-1-methylsulfanylbutyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11418525
(4S)-3-[(1S,2S)-2-hydroxy-1-methylsulfanyl-2-phenylpropyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11431138
(4S)-3-[(1S,2R)-2-hydroxy-3-methyl-1-methylsulfanylbutyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11452694
(4S)-3-[(1S,2S)-2-hydroxy-1-methylsulfanyl-2-phenylethyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 15893984
(4S)-3-[(1S,2S)-2-hydroxy-3-methyl-1-methylsulfanylbut-3-enyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 15893985
(4S)-3-[(2R,3R)-2-fluoro-3-hydroxy-2-methylpent-4-enoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 138733882
(4S)-3-(2-fluoro-3-hydroxy-2-methylpent-4-enoyl)-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 138733883
3-[(3R)-2-fluoro-3-hydroxy-2-methylpent-4-enoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 138733884
(4R)-3-[(3R)-2-fluoro-3-hydroxy-2-methylpent-4-enoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 139308874
(4R)-3-[(2R,3R)-2-fluoro-3-hydroxy-2-methylpent-4-enoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 139309209
(4S)-3-[(3R)-2-fluoro-3-hydroxy-2-methylpent-4-enoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 139309212

Frequently Asked Questions

What is the IUPAC name of (4R)-3-[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-3-[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one (CID 11563802) is (4R)-3-[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-3-[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-3-[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)[C@H]1N(C(=O)C[C@H](O)/C=C/CCSC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)OC1(c1ccccc1)c1ccccc1.
What is the InChIKey of (4R)-3-[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is HHUVAXKXRWUQOO-IRRHBCLQSA-N. The full InChI is InChI=1S/C44H43NO4S/c1-33(2)41-43(34-20-8-3-9-21-34,35-22-10-4-11-23-35)49-42(48)45(41)40(47)32-39(46)30-18-19-31-50-44(36-24-12-5-13-25-36,37-26-14-6-15-27-37)38-28-16-7-17-29-38/h3-18,20-30,33,39,41,46H,19,31-32H2,1-2H3/b30-18+/t39-,41-/m1/s1.
What are the key properties of (4R)-3-[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one?
(4R)-3-[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 681.90 g/mol, XLogP of 9.36, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 11563802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).