[(2R,3R,4S,5R,6R)-6-[(4-methoxyphenyl)-diphenylmethyl]sulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate

C49H48O7S — CID 102454378

IUPAC[(2R,3R,4S,5R,6R)-6-[(4-methoxyphenyl)-diphenylmethyl]sulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
SMILESCOc1ccc(C(S[C@H]2O[C@H](COC(C)=O)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C49H48O7S/c1-36(50)52-35-44-45(53-32-37-18-8-3-9-19-37)46(54-33-38-20-10-4-11-21-38)47(55-34-39-22-12-5-13-23-39)48(56-44)57-49(40-24-14-6-15-25-40,41-26-16-7-17-27-41)42-28-30-43(51-2)31-29-42/h3-31,44-48H,32-35H2,1-2H3/t44-,45-,46+,47-,48-/m1/s1
InChIKeyANWLGLCCGINALI-UHKSOEAPSA-N
MW780.98 g/mol
LogP9.76
Rot. Bonds17

About [(2R,3R,4S,5R,6R)-6-[(4-methoxyphenyl)-diphenylmethyl]sulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-6-[(4-methoxyphenyl)-diphenylmethyl]sulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate (PubChem CID 102454378) has the molecular formula C49H48O7S and a molecular weight of 780.98 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-6-[(4-methoxyphenyl)-diphenylmethyl]sulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-6-[(4-methoxyphenyl)-diphenylmethyl]sulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
PubChem CID102454378
Molecular FormulaC49H48O7S
Molecular Weight780.98 g/mol
Exact Mass780.31
IUPAC Name[(2R,3R,4S,5R,6R)-6-[(4-methoxyphenyl)-diphenylmethyl]sulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
SMILESCOc1ccc(C(S[C@H]2O[C@H](COC(C)=O)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C49H48O7S/c1-36(50)52-35-44-45(53-32-37-18-8-3-9-19-37)46(54-33-38-20-10-4-11-21-38)47(55-34-39-22-12-5-13-23-39)48(56-44)57-49(40-24-14-6-15-25-40,41-26-16-7-17-27-41)42-28-30-43(51-2)31-29-42/h3-31,44-48H,32-35H2,1-2H3/t44-,45-,46+,47-,48-/m1/s1
InChIKeyANWLGLCCGINALI-UHKSOEAPSA-N
XLogP9.76
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.98
LogP ≤ 59.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4S,5R,6R)-6-acetylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 14802769
[(2S,3S,4R,5R,6R)-3-(naphthalen-2-ylmethoxy)-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 25194068
[(2R,3R,4S,5R,6S)-6-ethylsulfanyl-4-(naphthalen-2-ylmethoxy)-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 71579034
[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 163477744
[(3S,4S,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 153310904
[(2S,3R,4S,5S,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 91699912
[(2R,3R,4S,5R,6R)-6-chloro-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 11016689
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]disulfanyl]oxan-2-yl]methyl acetate
CID 102583114
[(2R,3R,4S,5S,6S)-3-acetyloxy-4-[(4-methoxyphenyl)methoxy]-6-phenylsulfanyl-5-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl acetate
CID 10507922
2-[(3S,4R,5S,6R)-6-(acetyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]ethyl acetate
CID 102328754
[(2R,3S,4S,5R,6R)-6-acetyloxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 12900869
[(2R,3S,4R,5R,6R)-6-[(1R,2R,3R,5R,6S)-2-[(4-methoxyphenyl)methoxy]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 177450937

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-6-[(4-methoxyphenyl)-diphenylmethyl]sulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-6-[(4-methoxyphenyl)-diphenylmethyl]sulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate (CID 102454378) is [(2R,3R,4S,5R,6R)-6-[(4-methoxyphenyl)-diphenylmethyl]sulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-6-[(4-methoxyphenyl)-diphenylmethyl]sulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-6-[(4-methoxyphenyl)-diphenylmethyl]sulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate is COc1ccc(C(S[C@H]2O[C@H](COC(C)=O)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [(2R,3R,4S,5R,6R)-6-[(4-methoxyphenyl)-diphenylmethyl]sulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate?
The InChIKey is ANWLGLCCGINALI-UHKSOEAPSA-N. The full InChI is InChI=1S/C49H48O7S/c1-36(50)52-35-44-45(53-32-37-18-8-3-9-19-37)46(54-33-38-20-10-4-11-21-38)47(55-34-39-22-12-5-13-23-39)48(56-44)57-49(40-24-14-6-15-25-40,41-26-16-7-17-27-41)42-28-30-43(51-2)31-29-42/h3-31,44-48H,32-35H2,1-2H3/t44-,45-,46+,47-,48-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-6-[(4-methoxyphenyl)-diphenylmethyl]sulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-6-[(4-methoxyphenyl)-diphenylmethyl]sulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate has a molecular weight of 780.98 g/mol, XLogP of 9.76, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-6-[(4-methoxyphenyl)-diphenylmethyl]sulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate is sourced from PubChem (CID 102454378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).