[(2S,3S,4R,5R,6R)-3-(naphthalen-2-ylmethoxy)-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl acetate

C39H38O6S — CID 25194068

IUPAC[(2S,3S,4R,5R,6R)-3-(naphthalen-2-ylmethoxy)-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1O[C@H](Sc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccc2ccccc2c1
InChIInChI=1S/C39H38O6S/c1-28(40)41-27-35-36(42-26-31-21-22-32-17-11-12-18-33(32)23-31)37(43-24-29-13-5-2-6-14-29)38(44-25-30-15-7-3-8-16-30)39(45-35)46-34-19-9-4-10-20-34/h2-23,35-39H,24-27H2,1H3/t35-,36-,37+,38+,39+/m0/s1
InChIKeySYVWNLSXDVAKSL-VEJIKZNJSA-N
MW634.79 g/mol
LogP7.98
Rot. Bonds13

About [(2S,3S,4R,5R,6R)-3-(naphthalen-2-ylmethoxy)-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl acetate

[(2S,3S,4R,5R,6R)-3-(naphthalen-2-ylmethoxy)-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl acetate (PubChem CID 25194068) has the molecular formula C39H38O6S and a molecular weight of 634.79 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6R)-3-(naphthalen-2-ylmethoxy)-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3S,4R,5R,6R)-3-(naphthalen-2-ylmethoxy)-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl acetate
PubChem CID25194068
Molecular FormulaC39H38O6S
Molecular Weight634.79 g/mol
Exact Mass634.24
IUPAC Name[(2S,3S,4R,5R,6R)-3-(naphthalen-2-ylmethoxy)-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1O[C@H](Sc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccc2ccccc2c1
InChIInChI=1S/C39H38O6S/c1-28(40)41-27-35-36(42-26-31-21-22-32-17-11-12-18-33(32)23-31)37(43-24-29-13-5-2-6-14-29)38(44-25-30-15-7-3-8-16-30)39(45-35)46-34-19-9-4-10-20-34/h2-23,35-39H,24-27H2,1H3/t35-,36-,37+,38+,39+/m0/s1
InChIKeySYVWNLSXDVAKSL-VEJIKZNJSA-N
XLogP7.98
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.79
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R,3R,4S,5R,6S)-6-ethylsulfanyl-4-(naphthalen-2-ylmethoxy)-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 71579034
[(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
[(2R,3S,4S,5R,6S)-3-acetyloxy-6-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 102308420
[(2R,3R,4S,5R,6R)-6-acetylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 14802769
[(2S,3R,4S,5R,6R)-3-ethynyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 102305405
(2R,3R,4S,5S,6R)-2-(hydroxymethyl)-4-(naphthalen-2-ylmethoxy)-5-phenylmethoxy-6-phenylsulfanyloxan-3-ol
CID 11961727
[3,5-diacetyloxy-6-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-2-yl]methyl acetate
CID 78160303
(3S,4S,5R,6R)-2-naphthalen-2-ylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10963493
[(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] acetate
CID 56946568
2-O-[(4-phenylphenyl)methyl] 1-O-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl] benzene-1,2-dicarboxylate
CID 23250965
(2R,3R,4S,5R)-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane
CID 102575527

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R,6R)-3-(naphthalen-2-ylmethoxy)-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl acetate?
The IUPAC name of [(2S,3S,4R,5R,6R)-3-(naphthalen-2-ylmethoxy)-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl acetate (CID 25194068) is [(2S,3S,4R,5R,6R)-3-(naphthalen-2-ylmethoxy)-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3S,4R,5R,6R)-3-(naphthalen-2-ylmethoxy)-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3S,4R,5R,6R)-3-(naphthalen-2-ylmethoxy)-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl acetate is CC(=O)OC[C@@H]1O[C@H](Sc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccc2ccccc2c1.
What is the InChIKey of [(2S,3S,4R,5R,6R)-3-(naphthalen-2-ylmethoxy)-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl acetate?
The InChIKey is SYVWNLSXDVAKSL-VEJIKZNJSA-N. The full InChI is InChI=1S/C39H38O6S/c1-28(40)41-27-35-36(42-26-31-21-22-32-17-11-12-18-33(32)23-31)37(43-24-29-13-5-2-6-14-29)38(44-25-30-15-7-3-8-16-30)39(45-35)46-34-19-9-4-10-20-34/h2-23,35-39H,24-27H2,1H3/t35-,36-,37+,38+,39+/m0/s1.
What are the key properties of [(2S,3S,4R,5R,6R)-3-(naphthalen-2-ylmethoxy)-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl acetate?
[(2S,3S,4R,5R,6R)-3-(naphthalen-2-ylmethoxy)-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl acetate has a molecular weight of 634.79 g/mol, XLogP of 7.98, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R,6R)-3-(naphthalen-2-ylmethoxy)-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 25194068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).