(2S,3R,4R,5S,6R)-2-methyl-6-phenylsulfanyl-3,4,5-tris[(2,4,6-trimethylphenyl)methoxy]oxane

C42H52O4S — CID 66733688

IUPAC(2S,3R,4R,5S,6R)-2-methyl-6-phenylsulfanyl-3,4,5-tris[(2,4,6-trimethylphenyl)methoxy]oxane
SMILESCc1cc(C)c(CO[C@@H]2[C@H](OCc3c(C)cc(C)cc3C)[C@H](C)O[C@H](Sc3ccccc3)[C@H]2OCc2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C42H52O4S/c1-25-16-28(4)36(29(5)17-25)22-43-39-34(10)46-42(47-35-14-12-11-13-15-35)41(45-24-38-32(8)20-27(3)21-33(38)9)40(39)44-23-37-30(6)18-26(2)19-31(37)7/h11-21,34,39-42H,22-24H2,1-10H3/t34-,39+,40+,41-,42+/m0/s1
InChIKeyJPLHRXOLRDNJIX-YPJIMGFCSA-N
MW652.94 g/mol
LogP10.06
Rot. Bonds11

About (2S,3R,4R,5S,6R)-2-methyl-6-phenylsulfanyl-3,4,5-tris[(2,4,6-trimethylphenyl)methoxy]oxane

(2S,3R,4R,5S,6R)-2-methyl-6-phenylsulfanyl-3,4,5-tris[(2,4,6-trimethylphenyl)methoxy]oxane (PubChem CID 66733688) has the molecular formula C42H52O4S and a molecular weight of 652.94 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-methyl-6-phenylsulfanyl-3,4,5-tris[(2,4,6-trimethylphenyl)methoxy]oxane.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-methyl-6-phenylsulfanyl-3,4,5-tris[(2,4,6-trimethylphenyl)methoxy]oxane
PubChem CID66733688
Molecular FormulaC42H52O4S
Molecular Weight652.94 g/mol
Exact Mass652.36
IUPAC Name(2S,3R,4R,5S,6R)-2-methyl-6-phenylsulfanyl-3,4,5-tris[(2,4,6-trimethylphenyl)methoxy]oxane
SMILESCc1cc(C)c(CO[C@@H]2[C@H](OCc3c(C)cc(C)cc3C)[C@H](C)O[C@H](Sc3ccccc3)[C@H]2OCc2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C42H52O4S/c1-25-16-28(4)36(29(5)17-25)22-43-39-34(10)46-42(47-35-14-12-11-13-15-35)41(45-24-38-32(8)20-27(3)21-33(38)9)40(39)44-23-37-30(6)18-26(2)19-31(37)7/h11-21,34,39-42H,22-24H2,1-10H3/t34-,39+,40+,41-,42+/m0/s1
InChIKeyJPLHRXOLRDNJIX-YPJIMGFCSA-N
XLogP10.06
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.94
LogP ≤ 510.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-methyl-6-phenylsulfanyl-3,4,5-tris[(2,4,6-trimethylphenyl)methoxy]oxane?
The IUPAC name of (2S,3R,4R,5S,6R)-2-methyl-6-phenylsulfanyl-3,4,5-tris[(2,4,6-trimethylphenyl)methoxy]oxane (CID 66733688) is (2S,3R,4R,5S,6R)-2-methyl-6-phenylsulfanyl-3,4,5-tris[(2,4,6-trimethylphenyl)methoxy]oxane.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-methyl-6-phenylsulfanyl-3,4,5-tris[(2,4,6-trimethylphenyl)methoxy]oxane?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-methyl-6-phenylsulfanyl-3,4,5-tris[(2,4,6-trimethylphenyl)methoxy]oxane is Cc1cc(C)c(CO[C@@H]2[C@H](OCc3c(C)cc(C)cc3C)[C@H](C)O[C@H](Sc3ccccc3)[C@H]2OCc2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-methyl-6-phenylsulfanyl-3,4,5-tris[(2,4,6-trimethylphenyl)methoxy]oxane?
The InChIKey is JPLHRXOLRDNJIX-YPJIMGFCSA-N. The full InChI is InChI=1S/C42H52O4S/c1-25-16-28(4)36(29(5)17-25)22-43-39-34(10)46-42(47-35-14-12-11-13-15-35)41(45-24-38-32(8)20-27(3)21-33(38)9)40(39)44-23-37-30(6)18-26(2)19-31(37)7/h11-21,34,39-42H,22-24H2,1-10H3/t34-,39+,40+,41-,42+/m0/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-methyl-6-phenylsulfanyl-3,4,5-tris[(2,4,6-trimethylphenyl)methoxy]oxane?
(2S,3R,4R,5S,6R)-2-methyl-6-phenylsulfanyl-3,4,5-tris[(2,4,6-trimethylphenyl)methoxy]oxane has a molecular weight of 652.94 g/mol, XLogP of 10.06, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-methyl-6-phenylsulfanyl-3,4,5-tris[(2,4,6-trimethylphenyl)methoxy]oxane is sourced from PubChem (CID 66733688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).