3-benzylsulfanyl-2-(benzylsulfanylmethyl)-6-methoxy-4,5-bis(phenylmethoxy)oxane

C35H38O4S2 — CID 564168

IUPAC3-benzylsulfanyl-2-(benzylsulfanylmethyl)-6-methoxy-4,5-bis(phenylmethoxy)oxane
SMILESCOC1OC(CSCc2ccccc2)C(SCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C35H38O4S2/c1-36-35-33(38-23-28-16-8-3-9-17-28)32(37-22-27-14-6-2-7-15-27)34(41-25-30-20-12-5-13-21-30)31(39-35)26-40-24-29-18-10-4-11-19-29/h2-21,31-35H,22-26H2,1H3
InChIKeyWAKOUMKTZWNWOB-UHFFFAOYSA-N
MW586.82 g/mol
LogP7.76
Rot. Bonds14

About 3-benzylsulfanyl-2-(benzylsulfanylmethyl)-6-methoxy-4,5-bis(phenylmethoxy)oxane

3-benzylsulfanyl-2-(benzylsulfanylmethyl)-6-methoxy-4,5-bis(phenylmethoxy)oxane (PubChem CID 564168) has the molecular formula C35H38O4S2 and a molecular weight of 586.82 g/mol. Its IUPAC name is 3-benzylsulfanyl-2-(benzylsulfanylmethyl)-6-methoxy-4,5-bis(phenylmethoxy)oxane.

Molecular Properties

Compound Name3-benzylsulfanyl-2-(benzylsulfanylmethyl)-6-methoxy-4,5-bis(phenylmethoxy)oxane
PubChem CID564168
Molecular FormulaC35H38O4S2
Molecular Weight586.82 g/mol
Exact Mass586.22
IUPAC Name3-benzylsulfanyl-2-(benzylsulfanylmethyl)-6-methoxy-4,5-bis(phenylmethoxy)oxane
SMILESCOC1OC(CSCc2ccccc2)C(SCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C35H38O4S2/c1-36-35-33(38-23-28-16-8-3-9-17-28)32(37-22-27-14-6-2-7-15-27)34(41-25-30-20-12-5-13-21-30)31(39-35)26-40-24-29-18-10-4-11-19-29/h2-21,31-35H,22-26H2,1H3
InChIKeyWAKOUMKTZWNWOB-UHFFFAOYSA-N
XLogP7.76
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.82
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3S,4S,5S,6S)-2-methoxy-6-[[(2S,3S,4R,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methylsulfanylmethyl]-3,4,5-tris(phenylmethoxy)oxane
CID 50906249
2-methoxy-6-(methylsulfanylmethyl)-3,4,5-tris(phenylmethoxy)oxane
CID 134832275
(2S,3R,4S,5R,6S)-2-(iodomethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane
CID 11330611
[(2R,3R,4R)-5-methoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methanol
CID 101100529
(2R,3S,4S,5R,6S)-2-ethyl-6-methoxy-3,4,5-tris(phenylmethoxy)oxane
CID 102391808
(2S,3R,4S,5R,6R)-2,4,5-trimethoxy-6-(methoxymethyl)-3-phenylmethoxyoxane
CID 70289541
(2S,3S,4S,5R,6R)-2-methoxy-6-(methoxymethyl)-3,4,5-tris(phenylmethoxy)oxane
CID 67155731
[(2R,3R,4R,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 23245862
(2S,3S,4S,5S)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66509215
2-[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetonitrile
CID 135027342
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol
CID 102185522
2-[(2R,3R,4S,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]ethanol
CID 67629587

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-2-(benzylsulfanylmethyl)-6-methoxy-4,5-bis(phenylmethoxy)oxane?
The IUPAC name of 3-benzylsulfanyl-2-(benzylsulfanylmethyl)-6-methoxy-4,5-bis(phenylmethoxy)oxane (CID 564168) is 3-benzylsulfanyl-2-(benzylsulfanylmethyl)-6-methoxy-4,5-bis(phenylmethoxy)oxane.
What is the SMILES notation for 3-benzylsulfanyl-2-(benzylsulfanylmethyl)-6-methoxy-4,5-bis(phenylmethoxy)oxane?
The canonical SMILES for 3-benzylsulfanyl-2-(benzylsulfanylmethyl)-6-methoxy-4,5-bis(phenylmethoxy)oxane is COC1OC(CSCc2ccccc2)C(SCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of 3-benzylsulfanyl-2-(benzylsulfanylmethyl)-6-methoxy-4,5-bis(phenylmethoxy)oxane?
The InChIKey is WAKOUMKTZWNWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38O4S2/c1-36-35-33(38-23-28-16-8-3-9-17-28)32(37-22-27-14-6-2-7-15-27)34(41-25-30-20-12-5-13-21-30)31(39-35)26-40-24-29-18-10-4-11-19-29/h2-21,31-35H,22-26H2,1H3.
What are the key properties of 3-benzylsulfanyl-2-(benzylsulfanylmethyl)-6-methoxy-4,5-bis(phenylmethoxy)oxane?
3-benzylsulfanyl-2-(benzylsulfanylmethyl)-6-methoxy-4,5-bis(phenylmethoxy)oxane has a molecular weight of 586.82 g/mol, XLogP of 7.76, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-2-(benzylsulfanylmethyl)-6-methoxy-4,5-bis(phenylmethoxy)oxane is sourced from PubChem (CID 564168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).