ethyl (E)-3-[(4S,5S)-3-benzhydryl-5-[(1R)-2-hydroxy-1-pentan-3-yloxyethyl]-2-oxo-1,3-oxazolidin-4-yl]prop-2-enoate

C28H35NO6 — CID 134841687

IUPACethyl (E)-3-[(4S,5S)-3-benzhydryl-5-[(1R)-2-hydroxy-1-pentan-3-yloxyethyl]-2-oxo-1,3-oxazolidin-4-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@H]1[C@@H]([C@@H](CO)OC(CC)CC)OC(=O)N1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H35NO6/c1-4-22(5-2)34-24(19-30)27-23(17-18-25(31)33-6-3)29(28(32)35-27)26(20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-18,22-24,26-27,30H,4-6,19H2,1-3H3/b18-17+/t23-,24+,27-/m0/s1
InChIKeyBYKVVSJEIDRLLP-FIZQUBDPSA-N
MW481.59 g/mol
LogP4.65
Rot. Bonds12

About ethyl (E)-3-[(4S,5S)-3-benzhydryl-5-[(1R)-2-hydroxy-1-pentan-3-yloxyethyl]-2-oxo-1,3-oxazolidin-4-yl]prop-2-enoate

ethyl (E)-3-[(4S,5S)-3-benzhydryl-5-[(1R)-2-hydroxy-1-pentan-3-yloxyethyl]-2-oxo-1,3-oxazolidin-4-yl]prop-2-enoate (PubChem CID 134841687) has the molecular formula C28H35NO6 and a molecular weight of 481.59 g/mol. Its IUPAC name is ethyl (E)-3-[(4S,5S)-3-benzhydryl-5-[(1R)-2-hydroxy-1-pentan-3-yloxyethyl]-2-oxo-1,3-oxazolidin-4-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(4S,5S)-3-benzhydryl-5-[(1R)-2-hydroxy-1-pentan-3-yloxyethyl]-2-oxo-1,3-oxazolidin-4-yl]prop-2-enoate
PubChem CID134841687
Molecular FormulaC28H35NO6
Molecular Weight481.59 g/mol
Exact Mass481.25
IUPAC Nameethyl (E)-3-[(4S,5S)-3-benzhydryl-5-[(1R)-2-hydroxy-1-pentan-3-yloxyethyl]-2-oxo-1,3-oxazolidin-4-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@H]1[C@@H]([C@@H](CO)OC(CC)CC)OC(=O)N1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H35NO6/c1-4-22(5-2)34-24(19-30)27-23(17-18-25(31)33-6-3)29(28(32)35-27)26(20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-18,22-24,26-27,30H,4-6,19H2,1-3H3/b18-17+/t23-,24+,27-/m0/s1
InChIKeyBYKVVSJEIDRLLP-FIZQUBDPSA-N
XLogP4.65
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E)-3-[(4S,5S)-3-benzhydryl-5-[(1R)-2-hydroxy-1-pentan-3-yloxyethyl]-2-oxo-1,3-oxazolidin-4-yl]prop-2-enoate with MolForge

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Related Compounds

(4S,5S)-3-benzyl-5-(hydroxymethyl)-4-(phenylmethoxymethyl)-1,3-oxazolidin-2-one
CID 16720392
(2R)-2-[(S)-hydroxy-[(2R)-1-[(1S)-1-phenylethyl]aziridin-2-yl]methyl]-2H-furan-5-one
CID 71697478
ethyl (E)-3-[(4S,5S)-3-benzhydryl-2-oxo-5-[(1S)-2-oxo-1-pentan-3-yloxyethyl]-1,3-oxazolidin-4-yl]prop-2-enoate
CID 122218327
(4S,5S)-3-benzhydryl-5-[(1R)-2-hydroxy-1-pentan-3-yloxyethyl]-4-[(E)-2-phenylethenyl]-1,3-oxazolidin-2-one
CID 134841597
ethyl (E)-3-[(4S,5S)-3-benzhydryl-5-[(1R)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-pentan-3-yloxyethyl]-2-oxo-1,3-oxazolidin-4-yl]prop-2-enoate
CID 134841686
(4R)-3-benzyl-4-[(Z,1R,2R)-1-hydroxy-2-phenylmethoxyhexadec-3-enyl]-1,3-oxazolidin-2-one
CID 134845582
[4-[[(2R,3S,4S)-3-acetyloxy-4-hydroxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-methyloxidanium
CID 134850314
[(2R,3S,4E,6E)-2,3-diacetyloxy-8-oxo-8-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]octa-4,6-dienyl] acetate
CID 134866867
(4S,5R)-3-benzyl-5-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-4-ethenyl-1,3-oxazolidin-2-one
CID 139089680
benzyl N-benzyl-N-[(1R)-1-[(4R,5S)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]carbamate
CID 166449009
tert-butyl N-benzyl-N-[(1R)-1-[(4R,5R)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]carbamate
CID 166449161
tert-butyl N-benzyl-N-[(1R)-1-[(4R,5R)-5-[(1R)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]carbamate
CID 166449214

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(4S,5S)-3-benzhydryl-5-[(1R)-2-hydroxy-1-pentan-3-yloxyethyl]-2-oxo-1,3-oxazolidin-4-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(4S,5S)-3-benzhydryl-5-[(1R)-2-hydroxy-1-pentan-3-yloxyethyl]-2-oxo-1,3-oxazolidin-4-yl]prop-2-enoate (CID 134841687) is ethyl (E)-3-[(4S,5S)-3-benzhydryl-5-[(1R)-2-hydroxy-1-pentan-3-yloxyethyl]-2-oxo-1,3-oxazolidin-4-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(4S,5S)-3-benzhydryl-5-[(1R)-2-hydroxy-1-pentan-3-yloxyethyl]-2-oxo-1,3-oxazolidin-4-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(4S,5S)-3-benzhydryl-5-[(1R)-2-hydroxy-1-pentan-3-yloxyethyl]-2-oxo-1,3-oxazolidin-4-yl]prop-2-enoate is CCOC(=O)/C=C/[C@H]1[C@@H]([C@@H](CO)OC(CC)CC)OC(=O)N1C(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl (E)-3-[(4S,5S)-3-benzhydryl-5-[(1R)-2-hydroxy-1-pentan-3-yloxyethyl]-2-oxo-1,3-oxazolidin-4-yl]prop-2-enoate?
The InChIKey is BYKVVSJEIDRLLP-FIZQUBDPSA-N. The full InChI is InChI=1S/C28H35NO6/c1-4-22(5-2)34-24(19-30)27-23(17-18-25(31)33-6-3)29(28(32)35-27)26(20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-18,22-24,26-27,30H,4-6,19H2,1-3H3/b18-17+/t23-,24+,27-/m0/s1.
What are the key properties of ethyl (E)-3-[(4S,5S)-3-benzhydryl-5-[(1R)-2-hydroxy-1-pentan-3-yloxyethyl]-2-oxo-1,3-oxazolidin-4-yl]prop-2-enoate?
ethyl (E)-3-[(4S,5S)-3-benzhydryl-5-[(1R)-2-hydroxy-1-pentan-3-yloxyethyl]-2-oxo-1,3-oxazolidin-4-yl]prop-2-enoate has a molecular weight of 481.59 g/mol, XLogP of 4.65, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(4S,5S)-3-benzhydryl-5-[(1R)-2-hydroxy-1-pentan-3-yloxyethyl]-2-oxo-1,3-oxazolidin-4-yl]prop-2-enoate is sourced from PubChem (CID 134841687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).