[(2R,3R,4S,5R,6S)-5-acetyloxy-2-(naphthalen-2-ylmethoxymethyl)-6-phenylsulfanyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate

C43H50O12S — CID 71623154

IUPAC[(2R,3R,4S,5R,6S)-5-acetyloxy-2-(naphthalen-2-ylmethoxymethyl)-6-phenylsulfanyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate
SMILESCO[C@@H]1[C@@H](OC)[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](Sc3ccccc3)O[C@@H]2COCc2ccc3ccccc3c2)O[C@H](COCc2ccccc2)[C@H]1OC
InChIInChI=1S/C43H50O12S/c1-27(44)51-39-37(55-42-40(48-5)38(47-4)36(46-3)34(53-42)25-49-23-29-14-8-6-9-15-29)35(26-50-24-30-20-21-31-16-12-13-17-32(31)22-30)54-43(41(39)52-28(2)45)56-33-18-10-7-11-19-33/h6-22,34-43H,23-26H2,1-5H3/t34-,35-,36-,37-,38+,39+,40-,41-,42-,43+/m1/s1
InChIKeyHLGRQZDAVCRUCZ-GNGAXZRESA-N
MW790.93 g/mol
LogP6.11
Rot. Bonds17

About [(2R,3R,4S,5R,6S)-5-acetyloxy-2-(naphthalen-2-ylmethoxymethyl)-6-phenylsulfanyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate

[(2R,3R,4S,5R,6S)-5-acetyloxy-2-(naphthalen-2-ylmethoxymethyl)-6-phenylsulfanyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate (PubChem CID 71623154) has the molecular formula C43H50O12S and a molecular weight of 790.93 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-5-acetyloxy-2-(naphthalen-2-ylmethoxymethyl)-6-phenylsulfanyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-5-acetyloxy-2-(naphthalen-2-ylmethoxymethyl)-6-phenylsulfanyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate
PubChem CID71623154
Molecular FormulaC43H50O12S
Molecular Weight790.93 g/mol
Exact Mass790.30
IUPAC Name[(2R,3R,4S,5R,6S)-5-acetyloxy-2-(naphthalen-2-ylmethoxymethyl)-6-phenylsulfanyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate
SMILESCO[C@@H]1[C@@H](OC)[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](Sc3ccccc3)O[C@@H]2COCc2ccc3ccccc3c2)O[C@H](COCc2ccccc2)[C@H]1OC
InChIInChI=1S/C43H50O12S/c1-27(44)51-39-37(55-42-40(48-5)38(47-4)36(46-3)34(53-42)25-49-23-29-14-8-6-9-15-29)35(26-50-24-30-20-21-31-16-12-13-17-32(31)22-30)54-43(41(39)52-28(2)45)56-33-18-10-7-11-19-33/h6-22,34-43H,23-26H2,1-5H3/t34-,35-,36-,37-,38+,39+,40-,41-,42-,43+/m1/s1
InChIKeyHLGRQZDAVCRUCZ-GNGAXZRESA-N
XLogP6.11
TPSA126.44 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500790.93
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze [(2R,3R,4S,5R,6S)-5-acetyloxy-2-(naphthalen-2-ylmethoxymethyl)-6-phenylsulfanyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate with MolForge

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Related Compounds

[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] acetate
CID 23240952
[(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] acetate
CID 56946568
[(2S,4S,5R)-2-[[(3R,4S,6R)-4-[(2R,4S,5R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 91181006
[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-4-yl] acetate
CID 15864154
[(2S,3S,4R,5R,6R)-3-(naphthalen-2-ylmethoxy)-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 25194068
[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 99694840
[(3S,6S)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 135018146
[(2S,3R,4S,5R,6R)-2-methoxy-3-phenylmethoxy-6-(phenylmethoxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate
CID 10605858
[(2R,4S,5R)-2-[(3S,4S,6R)-2-[[(2S,4S,5R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-4-yl]oxy-5-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 91542967
[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 14332252
[(2R,3S,4S,5R,6S)-3,5-diacetyloxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 101117613
[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 11294737

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-5-acetyloxy-2-(naphthalen-2-ylmethoxymethyl)-6-phenylsulfanyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-5-acetyloxy-2-(naphthalen-2-ylmethoxymethyl)-6-phenylsulfanyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate (CID 71623154) is [(2R,3R,4S,5R,6S)-5-acetyloxy-2-(naphthalen-2-ylmethoxymethyl)-6-phenylsulfanyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-5-acetyloxy-2-(naphthalen-2-ylmethoxymethyl)-6-phenylsulfanyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-5-acetyloxy-2-(naphthalen-2-ylmethoxymethyl)-6-phenylsulfanyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate is CO[C@@H]1[C@@H](OC)[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](Sc3ccccc3)O[C@@H]2COCc2ccc3ccccc3c2)O[C@H](COCc2ccccc2)[C@H]1OC.
What is the InChIKey of [(2R,3R,4S,5R,6S)-5-acetyloxy-2-(naphthalen-2-ylmethoxymethyl)-6-phenylsulfanyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate?
The InChIKey is HLGRQZDAVCRUCZ-GNGAXZRESA-N. The full InChI is InChI=1S/C43H50O12S/c1-27(44)51-39-37(55-42-40(48-5)38(47-4)36(46-3)34(53-42)25-49-23-29-14-8-6-9-15-29)35(26-50-24-30-20-21-31-16-12-13-17-32(31)22-30)54-43(41(39)52-28(2)45)56-33-18-10-7-11-19-33/h6-22,34-43H,23-26H2,1-5H3/t34-,35-,36-,37-,38+,39+,40-,41-,42-,43+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-5-acetyloxy-2-(naphthalen-2-ylmethoxymethyl)-6-phenylsulfanyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate?
[(2R,3R,4S,5R,6S)-5-acetyloxy-2-(naphthalen-2-ylmethoxymethyl)-6-phenylsulfanyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate has a molecular weight of 790.93 g/mol, XLogP of 6.11, 17 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-5-acetyloxy-2-(naphthalen-2-ylmethoxymethyl)-6-phenylsulfanyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate is sourced from PubChem (CID 71623154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).