[(2S,3S,4R)-2,4-dimethyl-1,6-dioxo-1-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]hexan-3-yl] 2-diphenylphosphanylbenzoate

C33H36NO6P — CID 10995410

IUPAC[(2S,3S,4R)-2,4-dimethyl-1,6-dioxo-1-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]hexan-3-yl] 2-diphenylphosphanylbenzoate
SMILESCC(C)[C@@H]1COC(=O)N1C(=O)[C@@H](C)[C@@H](OC(=O)c1ccccc1P(c1ccccc1)c1ccccc1)[C@H](C)CC=O
InChIInChI=1S/C33H36NO6P/c1-22(2)28-21-39-33(38)34(28)31(36)24(4)30(23(3)19-20-35)40-32(37)27-17-11-12-18-29(27)41(25-13-7-5-8-14-25)26-15-9-6-10-16-26/h5-18,20,22-24,28,30H,19,21H2,1-4H3/t23-,24+,28+,30+/m1/s1
InChIKeyJDOBPXDOHQANCW-LASNWIGQSA-N
MW573.63 g/mol
LogP4.83
Rot. Bonds11

About [(2S,3S,4R)-2,4-dimethyl-1,6-dioxo-1-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]hexan-3-yl] 2-diphenylphosphanylbenzoate

[(2S,3S,4R)-2,4-dimethyl-1,6-dioxo-1-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]hexan-3-yl] 2-diphenylphosphanylbenzoate (PubChem CID 10995410) has the molecular formula C33H36NO6P and a molecular weight of 573.63 g/mol. Its IUPAC name is [(2S,3S,4R)-2,4-dimethyl-1,6-dioxo-1-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]hexan-3-yl] 2-diphenylphosphanylbenzoate.

Molecular Properties

Compound Name[(2S,3S,4R)-2,4-dimethyl-1,6-dioxo-1-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]hexan-3-yl] 2-diphenylphosphanylbenzoate
PubChem CID10995410
Molecular FormulaC33H36NO6P
Molecular Weight573.63 g/mol
Exact Mass573.23
IUPAC Name[(2S,3S,4R)-2,4-dimethyl-1,6-dioxo-1-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]hexan-3-yl] 2-diphenylphosphanylbenzoate
SMILESCC(C)[C@@H]1COC(=O)N1C(=O)[C@@H](C)[C@@H](OC(=O)c1ccccc1P(c1ccccc1)c1ccccc1)[C@H](C)CC=O
InChIInChI=1S/C33H36NO6P/c1-22(2)28-21-39-33(38)34(28)31(36)24(4)30(23(3)19-20-35)40-32(37)27-17-11-12-18-29(27)41(25-13-7-5-8-14-25)26-15-9-6-10-16-26/h5-18,20,22-24,28,30H,19,21H2,1-4H3/t23-,24+,28+,30+/m1/s1
InChIKeyJDOBPXDOHQANCW-LASNWIGQSA-N
XLogP4.83
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.63
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S,3S,4R)-2,4-dimethyl-1,6-dioxo-1-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]hexan-3-yl] 2-diphenylphosphanylbenzoate with MolForge

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Launch Full Analysis

Related Compounds

(4S)-4-benzyl-3-[(2R)-2-phenyl-3-phenylmethoxypropanoyl]-1,3-oxazolidin-2-one
CID 86714918
(2R,3R,4S)-3-Benzoyloxy-N-benzyloxycarbonyl-4-benzyloxy-2-fluoromethyl-pyrrolidine
CID 67157467
[(2R)-5-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methyl-5-oxopentyl] benzoate
CID 11440843
[4-Methyl-1-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)pentan-3-yl] benzoate
CID 12120555
tert-butyl (4S)-4-[(E)-3-(2-diphenylphosphanylbenzoyl)oxyprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 23631406
[(3S,4S,5E)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-methylhepta-1,5-dien-3-yl] benzoate
CID 53381016
[(2R,4R)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2,4-dimethyl-7-oxoheptyl] benzoate
CID 53381018
[(2R,4S,6S)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2,4,6-trimethyl-7-oxoheptyl] benzoate
CID 53381019
[1-Oxo-1-(2-oxo-1,3-oxazolidin-3-yl)pentan-3-yl] benzoate
CID 85871491
[4,4-Dimethyl-1-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)pentan-3-yl] benzoate
CID 85871494
[(3R,4S)-2,4-dimethyl-5-oxo-5-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pent-1-en-3-yl] 2-diphenylphosphanylbenzoate
CID 100993117
tert-butyl (4S)-4-[(Z)-3-(2-diphenylphosphanylbenzoyl)oxyprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 101434237

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R)-2,4-dimethyl-1,6-dioxo-1-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]hexan-3-yl] 2-diphenylphosphanylbenzoate?
The IUPAC name of [(2S,3S,4R)-2,4-dimethyl-1,6-dioxo-1-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]hexan-3-yl] 2-diphenylphosphanylbenzoate (CID 10995410) is [(2S,3S,4R)-2,4-dimethyl-1,6-dioxo-1-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]hexan-3-yl] 2-diphenylphosphanylbenzoate.
What is the SMILES notation for [(2S,3S,4R)-2,4-dimethyl-1,6-dioxo-1-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]hexan-3-yl] 2-diphenylphosphanylbenzoate?
The canonical SMILES for [(2S,3S,4R)-2,4-dimethyl-1,6-dioxo-1-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]hexan-3-yl] 2-diphenylphosphanylbenzoate is CC(C)[C@@H]1COC(=O)N1C(=O)[C@@H](C)[C@@H](OC(=O)c1ccccc1P(c1ccccc1)c1ccccc1)[C@H](C)CC=O.
What is the InChIKey of [(2S,3S,4R)-2,4-dimethyl-1,6-dioxo-1-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]hexan-3-yl] 2-diphenylphosphanylbenzoate?
The InChIKey is JDOBPXDOHQANCW-LASNWIGQSA-N. The full InChI is InChI=1S/C33H36NO6P/c1-22(2)28-21-39-33(38)34(28)31(36)24(4)30(23(3)19-20-35)40-32(37)27-17-11-12-18-29(27)41(25-13-7-5-8-14-25)26-15-9-6-10-16-26/h5-18,20,22-24,28,30H,19,21H2,1-4H3/t23-,24+,28+,30+/m1/s1.
What are the key properties of [(2S,3S,4R)-2,4-dimethyl-1,6-dioxo-1-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]hexan-3-yl] 2-diphenylphosphanylbenzoate?
[(2S,3S,4R)-2,4-dimethyl-1,6-dioxo-1-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]hexan-3-yl] 2-diphenylphosphanylbenzoate has a molecular weight of 573.63 g/mol, XLogP of 4.83, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R)-2,4-dimethyl-1,6-dioxo-1-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]hexan-3-yl] 2-diphenylphosphanylbenzoate is sourced from PubChem (CID 10995410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).