[(2S,3R,4S,5R,6R)-2-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-6-ethylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate

C34H37NO8S — CID 24861926

IUPAC[(2S,3R,4S,5R,6R)-2-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-6-ethylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
SMILESCCS[C@H]1O[C@H](C(=O)N2C(=O)OC[C@H]2Cc2ccccc2)[C@H](OC(C)=O)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C34H37NO8S/c1-3-44-33-31(40-21-26-17-11-6-12-18-26)28(39-20-25-15-9-5-10-16-25)29(42-23(2)36)30(43-33)32(37)35-27(22-41-34(35)38)19-24-13-7-4-8-14-24/h4-18,27-31,33H,3,19-22H2,1-2H3/t27-,28+,29-,30+,31-,33-/m1/s1
InChIKeyBZKUEUYRZNSIQC-NISPIRDISA-N
MW619.74 g/mol
LogP5.16
Rot. Bonds12

About [(2S,3R,4S,5R,6R)-2-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-6-ethylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate

[(2S,3R,4S,5R,6R)-2-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-6-ethylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate (PubChem CID 24861926) has the molecular formula C34H37NO8S and a molecular weight of 619.74 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-2-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-6-ethylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6R)-2-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-6-ethylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
PubChem CID24861926
Molecular FormulaC34H37NO8S
Molecular Weight619.74 g/mol
Exact Mass619.22
IUPAC Name[(2S,3R,4S,5R,6R)-2-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-6-ethylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
SMILESCCS[C@H]1O[C@H](C(=O)N2C(=O)OC[C@H]2Cc2ccccc2)[C@H](OC(C)=O)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C34H37NO8S/c1-3-44-33-31(40-21-26-17-11-6-12-18-26)28(39-20-25-15-9-5-10-16-25)29(42-23(2)36)30(43-33)32(37)35-27(22-41-34(35)38)19-24-13-7-4-8-14-24/h4-18,27-31,33H,3,19-22H2,1-2H3/t27-,28+,29-,30+,31-,33-/m1/s1
InChIKeyBZKUEUYRZNSIQC-NISPIRDISA-N
XLogP5.16
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.74
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [(2S,3R,4S,5R,6R)-2-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-6-ethylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-ethylsulfanyl-3,4-bis(phenylmethoxy)oxane-2-carboxylate
CID 10322670
[(3R,6R)-4-acetyloxy-6-ethylsulfanyl-2-methyl-5-phenylmethoxyoxan-3-yl] acetate
CID 134841126
(4S)-3-acetyl-4-benzyl-1,3-oxazolidin-2-one
CID 735929
[(3R,6S)-4-acetyloxy-6-ethylsulfanyl-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate
CID 138981486
methyl (2S,3S,4S,5R,6S)-6-ethylsulfanyl-3-methoxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate
CID 10789545
methyl (2S,3S,4S,5R,6S)-6-ethylsulfanyl-3-hydroxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate
CID 102071523
(4R)-4-benzyl-3-[(3R,4R)-1-benzyl-4-methylpyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one
CID 22871815
benzyl (3S)-5-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-oxo-3-propan-2-ylpentanoate
CID 10764752
(4S)-4-benzyl-3-(2-methylprop-2-enoyl)-1,3-oxazolidin-2-one
CID 10421971
[(2S,3R,4R,5S,6S)-6-methyl-2-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 14131744
1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-(2-methylpropyl)butane-1,3-dione
CID 22894172
[(2R,3R,4S,5R,6S)-3,4-diacetyloxy-5-phenylmethoxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-ethylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 24813283

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-2-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-6-ethylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate?
The IUPAC name of [(2S,3R,4S,5R,6R)-2-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-6-ethylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate (CID 24861926) is [(2S,3R,4S,5R,6R)-2-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-6-ethylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4S,5R,6R)-2-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-6-ethylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4S,5R,6R)-2-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-6-ethylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate is CCS[C@H]1O[C@H](C(=O)N2C(=O)OC[C@H]2Cc2ccccc2)[C@H](OC(C)=O)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of [(2S,3R,4S,5R,6R)-2-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-6-ethylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate?
The InChIKey is BZKUEUYRZNSIQC-NISPIRDISA-N. The full InChI is InChI=1S/C34H37NO8S/c1-3-44-33-31(40-21-26-17-11-6-12-18-26)28(39-20-25-15-9-5-10-16-25)29(42-23(2)36)30(43-33)32(37)35-27(22-41-34(35)38)19-24-13-7-4-8-14-24/h4-18,27-31,33H,3,19-22H2,1-2H3/t27-,28+,29-,30+,31-,33-/m1/s1.
What are the key properties of [(2S,3R,4S,5R,6R)-2-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-6-ethylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate?
[(2S,3R,4S,5R,6R)-2-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-6-ethylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate has a molecular weight of 619.74 g/mol, XLogP of 5.16, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6R)-2-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-6-ethylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate is sourced from PubChem (CID 24861926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).