ethyl (2R,3S,4S,5R)-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-2,5-diphenyl-3-propyloxolane-2-carboxylate

C29H35NO6 — CID 135067792

IUPACethyl (2R,3S,4S,5R)-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-2,5-diphenyl-3-propyloxolane-2-carboxylate
SMILESCCC[C@H]1[C@H](C(=O)N2C(=O)OC[C@@H]2C(C)C)[C@H](c2ccccc2)O[C@@]1(C(=O)OCC)c1ccccc1
InChIInChI=1S/C29H35NO6/c1-5-13-22-24(26(31)30-23(19(3)4)18-35-28(30)33)25(20-14-9-7-10-15-20)36-29(22,27(32)34-6-2)21-16-11-8-12-17-21/h7-12,14-17,19,22-25H,5-6,13,18H2,1-4H3/t22-,23+,24-,25-,29-/m0/s1
InChIKeyLCEKTUJHKBZZII-CYNDTETISA-N
MW493.60 g/mol
LogP5.25
Rot. Bonds8

About ethyl (2R,3S,4S,5R)-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-2,5-diphenyl-3-propyloxolane-2-carboxylate

ethyl (2R,3S,4S,5R)-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-2,5-diphenyl-3-propyloxolane-2-carboxylate (PubChem CID 135067792) has the molecular formula C29H35NO6 and a molecular weight of 493.60 g/mol. Its IUPAC name is ethyl (2R,3S,4S,5R)-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-2,5-diphenyl-3-propyloxolane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3S,4S,5R)-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-2,5-diphenyl-3-propyloxolane-2-carboxylate
PubChem CID135067792
Molecular FormulaC29H35NO6
Molecular Weight493.60 g/mol
Exact Mass493.25
IUPAC Nameethyl (2R,3S,4S,5R)-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-2,5-diphenyl-3-propyloxolane-2-carboxylate
SMILESCCC[C@H]1[C@H](C(=O)N2C(=O)OC[C@@H]2C(C)C)[C@H](c2ccccc2)O[C@@]1(C(=O)OCC)c1ccccc1
InChIInChI=1S/C29H35NO6/c1-5-13-22-24(26(31)30-23(19(3)4)18-35-28(30)33)25(20-14-9-7-10-15-20)36-29(22,27(32)34-6-2)21-16-11-8-12-17-21/h7-12,14-17,19,22-25H,5-6,13,18H2,1-4H3/t22-,23+,24-,25-,29-/m0/s1
InChIKeyLCEKTUJHKBZZII-CYNDTETISA-N
XLogP5.25
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.60
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (2R,3S,4S,5R)-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-2,5-diphenyl-3-propyloxolane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S,4S,5R)-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-2,5-diphenyl-3-propyloxolane-2-carboxylate?
The IUPAC name of ethyl (2R,3S,4S,5R)-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-2,5-diphenyl-3-propyloxolane-2-carboxylate (CID 135067792) is ethyl (2R,3S,4S,5R)-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-2,5-diphenyl-3-propyloxolane-2-carboxylate.
What is the SMILES notation for ethyl (2R,3S,4S,5R)-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-2,5-diphenyl-3-propyloxolane-2-carboxylate?
The canonical SMILES for ethyl (2R,3S,4S,5R)-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-2,5-diphenyl-3-propyloxolane-2-carboxylate is CCC[C@H]1[C@H](C(=O)N2C(=O)OC[C@@H]2C(C)C)[C@H](c2ccccc2)O[C@@]1(C(=O)OCC)c1ccccc1.
What is the InChIKey of ethyl (2R,3S,4S,5R)-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-2,5-diphenyl-3-propyloxolane-2-carboxylate?
The InChIKey is LCEKTUJHKBZZII-CYNDTETISA-N. The full InChI is InChI=1S/C29H35NO6/c1-5-13-22-24(26(31)30-23(19(3)4)18-35-28(30)33)25(20-14-9-7-10-15-20)36-29(22,27(32)34-6-2)21-16-11-8-12-17-21/h7-12,14-17,19,22-25H,5-6,13,18H2,1-4H3/t22-,23+,24-,25-,29-/m0/s1.
What are the key properties of ethyl (2R,3S,4S,5R)-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-2,5-diphenyl-3-propyloxolane-2-carboxylate?
ethyl (2R,3S,4S,5R)-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-2,5-diphenyl-3-propyloxolane-2-carboxylate has a molecular weight of 493.60 g/mol, XLogP of 5.25, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S,4S,5R)-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-2,5-diphenyl-3-propyloxolane-2-carboxylate is sourced from PubChem (CID 135067792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).