[(2S,3R,4S,5R,6R)-2-ethylsulfanyl-5-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-4-(propan-2-ylcarbamoyloxy)oxan-3-yl] N-benzylcarbamate

C28H38N2O8S — CID 10816736

IUPAC[(2S,3R,4S,5R,6R)-2-ethylsulfanyl-5-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-4-(propan-2-ylcarbamoyloxy)oxan-3-yl] N-benzylcarbamate
SMILESCCS[C@@H]1O[C@H](COCc2ccc(OC)cc2)[C@@H](O)[C@H](OC(=O)NC(C)C)[C@H]1OC(=O)NCc1ccccc1
InChIInChI=1S/C28H38N2O8S/c1-5-39-26-25(38-27(32)29-15-19-9-7-6-8-10-19)24(37-28(33)30-18(2)3)23(31)22(36-26)17-35-16-20-11-13-21(34-4)14-12-20/h6-14,18,22-26,31H,5,15-17H2,1-4H3,(H,29,32)(H,30,33)/t22-,23-,24+,25-,26+/m1/s1
InChIKeyRWTBISHVKLXSGH-RTJMFUJLSA-N
MW562.69 g/mol
LogP3.85
Rot. Bonds12

About [(2S,3R,4S,5R,6R)-2-ethylsulfanyl-5-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-4-(propan-2-ylcarbamoyloxy)oxan-3-yl] N-benzylcarbamate

[(2S,3R,4S,5R,6R)-2-ethylsulfanyl-5-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-4-(propan-2-ylcarbamoyloxy)oxan-3-yl] N-benzylcarbamate (PubChem CID 10816736) has the molecular formula C28H38N2O8S and a molecular weight of 562.69 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-2-ethylsulfanyl-5-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-4-(propan-2-ylcarbamoyloxy)oxan-3-yl] N-benzylcarbamate.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6R)-2-ethylsulfanyl-5-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-4-(propan-2-ylcarbamoyloxy)oxan-3-yl] N-benzylcarbamate
PubChem CID10816736
Molecular FormulaC28H38N2O8S
Molecular Weight562.69 g/mol
Exact Mass562.23
IUPAC Name[(2S,3R,4S,5R,6R)-2-ethylsulfanyl-5-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-4-(propan-2-ylcarbamoyloxy)oxan-3-yl] N-benzylcarbamate
SMILESCCS[C@@H]1O[C@H](COCc2ccc(OC)cc2)[C@@H](O)[C@H](OC(=O)NC(C)C)[C@H]1OC(=O)NCc1ccccc1
InChIInChI=1S/C28H38N2O8S/c1-5-39-26-25(38-27(32)29-15-19-9-7-6-8-10-19)24(37-28(33)30-18(2)3)23(31)22(36-26)17-35-16-20-11-13-21(34-4)14-12-20/h6-14,18,22-26,31H,5,15-17H2,1-4H3,(H,29,32)(H,30,33)/t22-,23-,24+,25-,26+/m1/s1
InChIKeyRWTBISHVKLXSGH-RTJMFUJLSA-N
XLogP3.85
TPSA124.58 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.69
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

(2R,3R,4S,5R,6S)-6-ethylsulfanyl-5-[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]oxane-3,4-diol
CID 22879001
(3R,4S,6S)-6-ethylsulfanyl-5-methyl-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol
CID 146033274
(3S,4S,6S)-6-ethylsulfanyl-5-methyl-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol
CID 70898350
[(2S,3R,4R,5R,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethylsulfanyloxan-3-yl] N-benzylcarbamate
CID 10628505
[(4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-(4-methoxyphenyl)-8-(propan-2-ylcarbamoyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 10673804
(2S,3R,4S,5R,6R)-2-ethylsulfanyl-3,4,5-trimethoxy-6-(phenylmethoxymethyl)oxane
CID 102377923
[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-4-yl] acetate
CID 15864154
[2,5-dihydroxy-6-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl] benzoate
CID 171122808
benzyl N-[2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-3,4-bis(phenylmethoxy)oxan-2-yl]oxyethyl]carbamate
CID 102456608
(4-chlorophenyl) [(2S,3R,4S,5R,6R)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] carbonate
CID 11308252
(2S,3S,4R,5R)-2-ethylsulfanyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 11145046
(2R,3R,4S,5R,6S)-6-ethylsulfanyl-2-(hydroxymethyl)-5-[(4-methoxyphenyl)methoxy]oxane-3,4-diol
CID 22876210

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-2-ethylsulfanyl-5-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-4-(propan-2-ylcarbamoyloxy)oxan-3-yl] N-benzylcarbamate?
The IUPAC name of [(2S,3R,4S,5R,6R)-2-ethylsulfanyl-5-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-4-(propan-2-ylcarbamoyloxy)oxan-3-yl] N-benzylcarbamate (CID 10816736) is [(2S,3R,4S,5R,6R)-2-ethylsulfanyl-5-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-4-(propan-2-ylcarbamoyloxy)oxan-3-yl] N-benzylcarbamate.
What is the SMILES notation for [(2S,3R,4S,5R,6R)-2-ethylsulfanyl-5-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-4-(propan-2-ylcarbamoyloxy)oxan-3-yl] N-benzylcarbamate?
The canonical SMILES for [(2S,3R,4S,5R,6R)-2-ethylsulfanyl-5-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-4-(propan-2-ylcarbamoyloxy)oxan-3-yl] N-benzylcarbamate is CCS[C@@H]1O[C@H](COCc2ccc(OC)cc2)[C@@H](O)[C@H](OC(=O)NC(C)C)[C@H]1OC(=O)NCc1ccccc1.
What is the InChIKey of [(2S,3R,4S,5R,6R)-2-ethylsulfanyl-5-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-4-(propan-2-ylcarbamoyloxy)oxan-3-yl] N-benzylcarbamate?
The InChIKey is RWTBISHVKLXSGH-RTJMFUJLSA-N. The full InChI is InChI=1S/C28H38N2O8S/c1-5-39-26-25(38-27(32)29-15-19-9-7-6-8-10-19)24(37-28(33)30-18(2)3)23(31)22(36-26)17-35-16-20-11-13-21(34-4)14-12-20/h6-14,18,22-26,31H,5,15-17H2,1-4H3,(H,29,32)(H,30,33)/t22-,23-,24+,25-,26+/m1/s1.
What are the key properties of [(2S,3R,4S,5R,6R)-2-ethylsulfanyl-5-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-4-(propan-2-ylcarbamoyloxy)oxan-3-yl] N-benzylcarbamate?
[(2S,3R,4S,5R,6R)-2-ethylsulfanyl-5-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-4-(propan-2-ylcarbamoyloxy)oxan-3-yl] N-benzylcarbamate has a molecular weight of 562.69 g/mol, XLogP of 3.85, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6R)-2-ethylsulfanyl-5-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-4-(propan-2-ylcarbamoyloxy)oxan-3-yl] N-benzylcarbamate is sourced from PubChem (CID 10816736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).