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

C30H39NO13 — CID 11114797

IUPACbenzyl (2R,4R)-2-tert-butyl-5-oxo-4-[[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(=O)OC[C@H]1O[C@H](C[C@@H]2C(=O)O[C@H](C(C)(C)C)N2C(=O)OCc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C30H39NO13/c1-16(32)38-15-23-25(41-18(3)34)26(42-19(4)35)24(40-17(2)33)22(43-23)13-21-27(36)44-28(30(5,6)7)31(21)29(37)39-14-20-11-9-8-10-12-20/h8-12,21-26,28H,13-15H2,1-7H3/t21-,22-,23-,24+,25-,26-,28-/m1/s1
InChIKeyRULCPEYNCUZKMF-FITCNNEASA-N
MW621.64 g/mol
LogP2.44
Rot. Bonds9

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

benzyl (2R,4R)-2-tert-butyl-5-oxo-4-[[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 11114797) has the molecular formula C30H39NO13 and a molecular weight of 621.64 g/mol. Its IUPAC name is benzyl (2R,4R)-2-tert-butyl-5-oxo-4-[[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,4R)-2-tert-butyl-5-oxo-4-[[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]-1,3-oxazolidine-3-carboxylate
PubChem CID11114797
Molecular FormulaC30H39NO13
Molecular Weight621.64 g/mol
Exact Mass621.24
IUPAC Namebenzyl (2R,4R)-2-tert-butyl-5-oxo-4-[[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(=O)OC[C@H]1O[C@H](C[C@@H]2C(=O)O[C@H](C(C)(C)C)N2C(=O)OCc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C30H39NO13/c1-16(32)38-15-23-25(41-18(3)34)26(42-19(4)35)24(40-17(2)33)22(43-23)13-21-27(36)44-28(30(5,6)7)31(21)29(37)39-14-20-11-9-8-10-12-20/h8-12,21-26,28H,13-15H2,1-7H3/t21-,22-,23-,24+,25-,26-,28-/m1/s1
InChIKeyRULCPEYNCUZKMF-FITCNNEASA-N
XLogP2.44
TPSA170.27 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.64
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

Methyl (2S,5R)-1-cbz-5-hydroxy-6-methoxypipecolinate
CID 11771651
benzyl (2S,4S)-4-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-2-tert-butyl-4-deuterio-5-oxo-1,3-oxazolidine-3-carboxylate
CID 154721104
benzyl (2S,4S)-2-tert-butyl-4-deuterio-5-oxo-4-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl]-1,3-oxazolidine-3-carboxylate
CID 164671468
benzyl (2S,4S)-4-fluoro-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 58778937
ethyl 4-[(2S,4R,5R,6R)-4,5-dibutoxy-6-(butoxymethyl)oxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoate
CID 68026539
ethyl (2R)-4-[(2S,4R,5R,6R)-4,5-dibutoxy-6-(butoxymethyl)oxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoate
CID 68026544
ethyl 4,4-difluoro-2-(phenylmethoxycarbonylamino)-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrabutoxy-6-(butoxymethyl)oxan-2-yl]butanoate
CID 68026664
ethyl (2S)-4-[(2S,4R,5R,6R)-4,5-dibutoxy-6-(butoxymethyl)oxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoate
CID 68026667
ethyl (2R)-4,4-difluoro-2-(phenylmethoxycarbonylamino)-4-[(2R,3R,4S,5S,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]butanoate
CID 68026838
ethyl (2R)-4-[(2R,4R,5R,6R)-4,5-dibutoxy-6-(butoxymethyl)oxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoate
CID 68026841
ethyl 4-[(2R,4R,5R,6R)-4,5-dibutoxy-6-(butoxymethyl)oxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoate
CID 68026844
ethyl 4,4-difluoro-2-(phenylmethoxycarbonylamino)-4-[(2R,3R,4S,5S,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]butanoate
CID 68026846

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,4R)-2-tert-butyl-5-oxo-4-[[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of benzyl (2R,4R)-2-tert-butyl-5-oxo-4-[[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]-1,3-oxazolidine-3-carboxylate (CID 11114797) is benzyl (2R,4R)-2-tert-butyl-5-oxo-4-[[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for benzyl (2R,4R)-2-tert-butyl-5-oxo-4-[[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for benzyl (2R,4R)-2-tert-butyl-5-oxo-4-[[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]-1,3-oxazolidine-3-carboxylate is CC(=O)OC[C@H]1O[C@H](C[C@@H]2C(=O)O[C@H](C(C)(C)C)N2C(=O)OCc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of benzyl (2R,4R)-2-tert-butyl-5-oxo-4-[[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is RULCPEYNCUZKMF-FITCNNEASA-N. The full InChI is InChI=1S/C30H39NO13/c1-16(32)38-15-23-25(41-18(3)34)26(42-19(4)35)24(40-17(2)33)22(43-23)13-21-27(36)44-28(30(5,6)7)31(21)29(37)39-14-20-11-9-8-10-12-20/h8-12,21-26,28H,13-15H2,1-7H3/t21-,22-,23-,24+,25-,26-,28-/m1/s1.
What are the key properties of benzyl (2R,4R)-2-tert-butyl-5-oxo-4-[[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]-1,3-oxazolidine-3-carboxylate?
benzyl (2R,4R)-2-tert-butyl-5-oxo-4-[[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 621.64 g/mol, XLogP of 2.44, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,4R)-2-tert-butyl-5-oxo-4-[[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 11114797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).