[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 5-methyl-2,3-diphenyl-1,2-oxazolidine-4-carboxylate

C31H35NO12 — CID 45277358

IUPAC[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 5-methyl-2,3-diphenyl-1,2-oxazolidine-4-carboxylate
SMILESCC(=O)OC[C@H]1O[C@@H](OC(=O)C2C(C)ON(c3ccccc3)C2c2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C31H35NO12/c1-17-25(26(22-12-8-6-9-13-22)32(44-17)23-14-10-7-11-15-23)30(37)43-31-29(41-21(5)36)28(40-20(4)35)27(39-19(3)34)24(42-31)16-38-18(2)33/h6-15,17,24-29,31H,16H2,1-5H3/t17?,24-,25?,26?,27-,28+,29-,31+/m1/s1
InChIKeyVZRVLGDYVFMDBS-RQQJYVLZSA-N
MW613.62 g/mol
LogP2.81
Rot. Bonds9

About [(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 5-methyl-2,3-diphenyl-1,2-oxazolidine-4-carboxylate

[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 5-methyl-2,3-diphenyl-1,2-oxazolidine-4-carboxylate (PubChem CID 45277358) has the molecular formula C31H35NO12 and a molecular weight of 613.62 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 5-methyl-2,3-diphenyl-1,2-oxazolidine-4-carboxylate.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 5-methyl-2,3-diphenyl-1,2-oxazolidine-4-carboxylate
PubChem CID45277358
Molecular FormulaC31H35NO12
Molecular Weight613.62 g/mol
Exact Mass613.22
IUPAC Name[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 5-methyl-2,3-diphenyl-1,2-oxazolidine-4-carboxylate
SMILESCC(=O)OC[C@H]1O[C@@H](OC(=O)C2C(C)ON(c3ccccc3)C2c2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C31H35NO12/c1-17-25(26(22-12-8-6-9-13-22)32(44-17)23-14-10-7-11-15-23)30(37)43-31-29(41-21(5)36)28(40-20(4)35)27(39-19(3)34)24(42-31)16-38-18(2)33/h6-15,17,24-29,31H,16H2,1-5H3/t17?,24-,25?,26?,27-,28+,29-,31+/m1/s1
InChIKeyVZRVLGDYVFMDBS-RQQJYVLZSA-N
XLogP2.81
TPSA153.20 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.62
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 5-methyl-2,3-diphenyl-1,2-oxazolidine-4-carboxylate with MolForge

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Related Compounds

ethyl 5-methyl-2,3-diphenyl-1,2-oxazolidine-4-carboxylate
CID 23270968
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate
CID 12900809
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-phenyloxan-2-yl]methyl acetate
CID 14237836
[(2R,3R,4S,5S,6R)-5,6-diacetyloxy-2-(acetyloxymethyl)-4-benzoyloxyoxan-3-yl] benzoate
CID 11237618
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl] benzoate
CID 70004988
[(2S,3R,4S,5R,6S)-6-acetyloxy-2-(acetyloxymethyl)-4,5-dibenzoyloxyoxan-3-yl] benzoate
CID 167099181
[(3R,5R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 66625316
[(3S,4R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 59256922
[(3R,4R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 121321079
[(3S,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 53487899
[(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 2724702
[(2R,3R,4S,5R,6R)-6-[[(4aR,6R,7R,8S,8aR)-7,8-diacetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 102182601

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 5-methyl-2,3-diphenyl-1,2-oxazolidine-4-carboxylate?
The IUPAC name of [(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 5-methyl-2,3-diphenyl-1,2-oxazolidine-4-carboxylate (CID 45277358) is [(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 5-methyl-2,3-diphenyl-1,2-oxazolidine-4-carboxylate.
What is the SMILES notation for [(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 5-methyl-2,3-diphenyl-1,2-oxazolidine-4-carboxylate?
The canonical SMILES for [(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 5-methyl-2,3-diphenyl-1,2-oxazolidine-4-carboxylate is CC(=O)OC[C@H]1O[C@@H](OC(=O)C2C(C)ON(c3ccccc3)C2c2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 5-methyl-2,3-diphenyl-1,2-oxazolidine-4-carboxylate?
The InChIKey is VZRVLGDYVFMDBS-RQQJYVLZSA-N. The full InChI is InChI=1S/C31H35NO12/c1-17-25(26(22-12-8-6-9-13-22)32(44-17)23-14-10-7-11-15-23)30(37)43-31-29(41-21(5)36)28(40-20(4)35)27(39-19(3)34)24(42-31)16-38-18(2)33/h6-15,17,24-29,31H,16H2,1-5H3/t17?,24-,25?,26?,27-,28+,29-,31+/m1/s1.
What are the key properties of [(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 5-methyl-2,3-diphenyl-1,2-oxazolidine-4-carboxylate?
[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 5-methyl-2,3-diphenyl-1,2-oxazolidine-4-carboxylate has a molecular weight of 613.62 g/mol, XLogP of 2.81, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 5-methyl-2,3-diphenyl-1,2-oxazolidine-4-carboxylate is sourced from PubChem (CID 45277358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).