benzyl (4R)-4-[(1R,2S)-1,2-dihydroxy-3-oxo-4-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C51H57NO11 — CID 101153021

IUPACbenzyl (4R)-4-[(1R,2S)-1,2-dihydroxy-3-oxo-4-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC1(C)OC[C@H]([C@@H](O)[C@H](O)C(=O)C[C@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C51H57NO11/c1-51(2)52(50(56)61-33-40-26-16-7-17-27-40)41(34-62-51)45(54)46(55)42(53)28-43-47(58-30-37-20-10-4-11-21-37)49(60-32-39-24-14-6-15-25-39)48(59-31-38-22-12-5-13-23-38)44(63-43)35-57-29-36-18-8-3-9-19-36/h3-27,41,43-49,54-55H,28-35H2,1-2H3/t41-,43-,44-,45-,46-,47+,48-,49-/m1/s1
InChIKeySFNOBAJBDJUHIN-KJSXIZEMSA-N
MW860.01 g/mol
LogP7.18
Rot. Bonds20

About benzyl (4R)-4-[(1R,2S)-1,2-dihydroxy-3-oxo-4-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

benzyl (4R)-4-[(1R,2S)-1,2-dihydroxy-3-oxo-4-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 101153021) has the molecular formula C51H57NO11 and a molecular weight of 860.01 g/mol. Its IUPAC name is benzyl (4R)-4-[(1R,2S)-1,2-dihydroxy-3-oxo-4-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (4R)-4-[(1R,2S)-1,2-dihydroxy-3-oxo-4-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID101153021
Molecular FormulaC51H57NO11
Molecular Weight860.01 g/mol
Exact Mass859.39
IUPAC Namebenzyl (4R)-4-[(1R,2S)-1,2-dihydroxy-3-oxo-4-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC1(C)OC[C@H]([C@@H](O)[C@H](O)C(=O)C[C@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C51H57NO11/c1-51(2)52(50(56)61-33-40-26-16-7-17-27-40)41(34-62-51)45(54)46(55)42(53)28-43-47(58-30-37-20-10-4-11-21-37)49(60-32-39-24-14-6-15-25-39)48(59-31-38-22-12-5-13-23-38)44(63-43)35-57-29-36-18-8-3-9-19-36/h3-27,41,43-49,54-55H,28-35H2,1-2H3/t41-,43-,44-,45-,46-,47+,48-,49-/m1/s1
InChIKeySFNOBAJBDJUHIN-KJSXIZEMSA-N
XLogP7.18
TPSA142.45 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500860.01
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze benzyl (4R)-4-[(1R,2S)-1,2-dihydroxy-3-oxo-4-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate with MolForge

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Related Compounds

(3S,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-1-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butan-2-one
CID 11061583
benzyl (4R)-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-oxazolidine-3-carboxylate
CID 11002753
benzyl (4S)-4-[(1R,3R)-1,3-dihydroxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11537097
benzyl (4R)-4-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11414364
1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
CID 177494460
[(2R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] acetate
CID 91180261
[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] acetate
CID 11081066
benzyl 4-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 14633851
1-O-benzyl 4-O-[(2R,3S,4S)-3,4-dihydroxy-5-oxo-2-phenylmethoxy-6-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]hexyl] butanedioate
CID 10056754
2-[(2R,3R,4R,5R,6R)-4-acetyloxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetic acid
CID 11226405
[(2S,3S,4S,5R,6S)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 129034510
N-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetamide
CID 10627095

Frequently Asked Questions

What is the IUPAC name of benzyl (4R)-4-[(1R,2S)-1,2-dihydroxy-3-oxo-4-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of benzyl (4R)-4-[(1R,2S)-1,2-dihydroxy-3-oxo-4-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 101153021) is benzyl (4R)-4-[(1R,2S)-1,2-dihydroxy-3-oxo-4-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for benzyl (4R)-4-[(1R,2S)-1,2-dihydroxy-3-oxo-4-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for benzyl (4R)-4-[(1R,2S)-1,2-dihydroxy-3-oxo-4-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC1(C)OC[C@H]([C@@H](O)[C@H](O)C(=O)C[C@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (4R)-4-[(1R,2S)-1,2-dihydroxy-3-oxo-4-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is SFNOBAJBDJUHIN-KJSXIZEMSA-N. The full InChI is InChI=1S/C51H57NO11/c1-51(2)52(50(56)61-33-40-26-16-7-17-27-40)41(34-62-51)45(54)46(55)42(53)28-43-47(58-30-37-20-10-4-11-21-37)49(60-32-39-24-14-6-15-25-39)48(59-31-38-22-12-5-13-23-38)44(63-43)35-57-29-36-18-8-3-9-19-36/h3-27,41,43-49,54-55H,28-35H2,1-2H3/t41-,43-,44-,45-,46-,47+,48-,49-/m1/s1.
What are the key properties of benzyl (4R)-4-[(1R,2S)-1,2-dihydroxy-3-oxo-4-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
benzyl (4R)-4-[(1R,2S)-1,2-dihydroxy-3-oxo-4-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 860.01 g/mol, XLogP of 7.18, 20 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4R)-4-[(1R,2S)-1,2-dihydroxy-3-oxo-4-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 101153021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).