[(2R,3R,4S,5R,6S)-6-[[(2R,3R,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] acetate

C50H54O12S — CID 134895142

IUPAC[(2R,3R,4S,5R,6S)-6-[[(2R,3R,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](Sc2ccccc2)O[C@@H]1CO[C@H]1O[C@H](CO)[C@@H](OC(C)=O)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C50H54O12S/c1-34(52)59-43-41(28-51)61-49(47(56-31-38-22-12-5-13-23-38)45(43)54-29-36-18-8-3-9-19-36)58-33-42-44(60-35(2)53)46(55-30-37-20-10-4-11-21-37)48(57-32-39-24-14-6-15-25-39)50(62-42)63-40-26-16-7-17-27-40/h3-27,41-51H,28-33H2,1-2H3/t41-,42-,43-,44-,45+,46+,47-,48-,49+,50-/m1/s1
InChIKeyKKKVFRVOFKFHFR-ZEWHQSIRSA-N
MW879.04 g/mol
LogP7.44
Rot. Bonds20

About [(2R,3R,4S,5R,6S)-6-[[(2R,3R,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] acetate

[(2R,3R,4S,5R,6S)-6-[[(2R,3R,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] acetate (PubChem CID 134895142) has the molecular formula C50H54O12S and a molecular weight of 879.04 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-6-[[(2R,3R,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-6-[[(2R,3R,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
PubChem CID134895142
Molecular FormulaC50H54O12S
Molecular Weight879.04 g/mol
Exact Mass878.33
IUPAC Name[(2R,3R,4S,5R,6S)-6-[[(2R,3R,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](Sc2ccccc2)O[C@@H]1CO[C@H]1O[C@H](CO)[C@@H](OC(C)=O)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C50H54O12S/c1-34(52)59-43-41(28-51)61-49(47(56-31-38-22-12-5-13-23-38)45(43)54-29-36-18-8-3-9-19-36)58-33-42-44(60-35(2)53)46(55-30-37-20-10-4-11-21-37)48(57-32-39-24-14-6-15-25-39)50(62-42)63-40-26-16-7-17-27-40/h3-27,41-51H,28-33H2,1-2H3/t41-,42-,43-,44-,45+,46+,47-,48-,49+,50-/m1/s1
InChIKeyKKKVFRVOFKFHFR-ZEWHQSIRSA-N
XLogP7.44
TPSA137.44 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500879.04
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze [(2R,3R,4S,5R,6S)-6-[[(2R,3R,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] acetate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-6-[[(2R,3R,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-6-[[(2R,3R,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] acetate (CID 134895142) is [(2R,3R,4S,5R,6S)-6-[[(2R,3R,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-6-[[(2R,3R,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-6-[[(2R,3R,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] acetate is CC(=O)O[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](Sc2ccccc2)O[C@@H]1CO[C@H]1O[C@H](CO)[C@@H](OC(C)=O)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of [(2R,3R,4S,5R,6S)-6-[[(2R,3R,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] acetate?
The InChIKey is KKKVFRVOFKFHFR-ZEWHQSIRSA-N. The full InChI is InChI=1S/C50H54O12S/c1-34(52)59-43-41(28-51)61-49(47(56-31-38-22-12-5-13-23-38)45(43)54-29-36-18-8-3-9-19-36)58-33-42-44(60-35(2)53)46(55-30-37-20-10-4-11-21-37)48(57-32-39-24-14-6-15-25-39)50(62-42)63-40-26-16-7-17-27-40/h3-27,41-51H,28-33H2,1-2H3/t41-,42-,43-,44-,45+,46+,47-,48-,49+,50-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-6-[[(2R,3R,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] acetate?
[(2R,3R,4S,5R,6S)-6-[[(2R,3R,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] acetate has a molecular weight of 879.04 g/mol, XLogP of 7.44, 20 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-6-[[(2R,3R,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] acetate is sourced from PubChem (CID 134895142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).