(2R,3R,4S,5R,6R)-6-[(2R,3S,4R,6S)-6-ethylsulfanyl-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-ol

C49H56O9S — CID 102035618

IUPAC(2R,3R,4S,5R,6R)-6-[(2R,3S,4R,6S)-6-ethylsulfanyl-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-ol
SMILESCCS[C@H]1C[C@@H](OCc2ccccc2)[C@H](O[C@H]2O[C@H](COCc3ccccc3)[C@@H](O)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@@H](COCc2ccccc2)O1
InChIInChI=1S/C49H56O9S/c1-2-59-44-28-41(53-31-38-22-12-5-13-23-38)46(43(56-44)35-52-30-37-20-10-4-11-21-37)58-49-48(55-33-40-26-16-7-17-27-40)47(54-32-39-24-14-6-15-25-39)45(50)42(57-49)34-51-29-36-18-8-3-9-19-36/h3-27,41-50H,2,28-35H2,1H3/t41-,42-,43-,44+,45-,46+,47+,48-,49-/m1/s1
InChIKeyRJUXCSCNGWABMO-MGHBDOBZSA-N
MW821.05 g/mol
LogP8.52
Rot. Bonds21

About (2R,3R,4S,5R,6R)-6-[(2R,3S,4R,6S)-6-ethylsulfanyl-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-ol

(2R,3R,4S,5R,6R)-6-[(2R,3S,4R,6S)-6-ethylsulfanyl-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-ol (PubChem CID 102035618) has the molecular formula C49H56O9S and a molecular weight of 821.05 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-6-[(2R,3S,4R,6S)-6-ethylsulfanyl-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-ol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-6-[(2R,3S,4R,6S)-6-ethylsulfanyl-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-ol
PubChem CID102035618
Molecular FormulaC49H56O9S
Molecular Weight821.05 g/mol
Exact Mass820.36
IUPAC Name(2R,3R,4S,5R,6R)-6-[(2R,3S,4R,6S)-6-ethylsulfanyl-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-ol
SMILESCCS[C@H]1C[C@@H](OCc2ccccc2)[C@H](O[C@H]2O[C@H](COCc3ccccc3)[C@@H](O)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@@H](COCc2ccccc2)O1
InChIInChI=1S/C49H56O9S/c1-2-59-44-28-41(53-31-38-22-12-5-13-23-38)46(43(56-44)35-52-30-37-20-10-4-11-21-37)58-49-48(55-33-40-26-16-7-17-27-40)47(54-32-39-24-14-6-15-25-39)45(50)42(57-49)34-51-29-36-18-8-3-9-19-36/h3-27,41-50H,2,28-35H2,1H3/t41-,42-,43-,44+,45-,46+,47+,48-,49-/m1/s1
InChIKeyRJUXCSCNGWABMO-MGHBDOBZSA-N
XLogP8.52
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.05
LogP ≤ 58.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (2R,3R,4S,5R,6R)-6-[(2R,3S,4R,6S)-6-ethylsulfanyl-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-ol with MolForge

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Related Compounds

(2S,3S,4R,5R,6R)-2-ethylsulfanyl-4-phenylmethoxy-6-(phenylmethoxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-ol
CID 11051275
(1S,2S,3R,4S,5R,6S)-2,3,4,5-tetrakis(phenylmethoxy)-6-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexan-1-ol
CID 101187763
(2R,3R,4S,5R,6S)-6-[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxane-3,4-diol
CID 67823537
(2R,3S,4S,5R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-ol
CID 174503596
(3R,6R)-6-[(2R,5R)-5-(3-methylbut-2-enoxy)-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-ol
CID 153065809
(2S,3S,4R,5R,6R)-2-[[(2R,3R,4S,5S,6R)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 11115680
(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane
CID 56651177
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-methoxy-4-phenylmethoxy-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-ol
CID 101071806
(2R,3S,4S,5R,6S)-4-[(4-methoxyphenyl)methoxy]-5-phenylmethoxy-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5R,6R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-ol
CID 10557933
(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
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-ol
CID 10629194

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-6-[(2R,3S,4R,6S)-6-ethylsulfanyl-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-ol?
The IUPAC name of (2R,3R,4S,5R,6R)-6-[(2R,3S,4R,6S)-6-ethylsulfanyl-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-ol (CID 102035618) is (2R,3R,4S,5R,6R)-6-[(2R,3S,4R,6S)-6-ethylsulfanyl-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-ol.
What is the SMILES notation for (2R,3R,4S,5R,6R)-6-[(2R,3S,4R,6S)-6-ethylsulfanyl-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-ol?
The canonical SMILES for (2R,3R,4S,5R,6R)-6-[(2R,3S,4R,6S)-6-ethylsulfanyl-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-ol is CCS[C@H]1C[C@@H](OCc2ccccc2)[C@H](O[C@H]2O[C@H](COCc3ccccc3)[C@@H](O)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@@H](COCc2ccccc2)O1.
What is the InChIKey of (2R,3R,4S,5R,6R)-6-[(2R,3S,4R,6S)-6-ethylsulfanyl-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-ol?
The InChIKey is RJUXCSCNGWABMO-MGHBDOBZSA-N. The full InChI is InChI=1S/C49H56O9S/c1-2-59-44-28-41(53-31-38-22-12-5-13-23-38)46(43(56-44)35-52-30-37-20-10-4-11-21-37)58-49-48(55-33-40-26-16-7-17-27-40)47(54-32-39-24-14-6-15-25-39)45(50)42(57-49)34-51-29-36-18-8-3-9-19-36/h3-27,41-50H,2,28-35H2,1H3/t41-,42-,43-,44+,45-,46+,47+,48-,49-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-6-[(2R,3S,4R,6S)-6-ethylsulfanyl-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-ol?
(2R,3R,4S,5R,6R)-6-[(2R,3S,4R,6S)-6-ethylsulfanyl-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-ol has a molecular weight of 821.05 g/mol, XLogP of 8.52, 21 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-6-[(2R,3S,4R,6S)-6-ethylsulfanyl-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-ol is sourced from PubChem (CID 102035618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).