2-(3,5-dimethoxy-2-phenylsulfanyloxan-4-yl)oxy-3,4-dimethoxy-6-methyl-5-phenylmethoxyoxane

C28H38O8S — CID 72808512

IUPAC2-(3,5-dimethoxy-2-phenylsulfanyloxan-4-yl)oxy-3,4-dimethoxy-6-methyl-5-phenylmethoxyoxane
SMILESCOC1COC(Sc2ccccc2)C(OC)C1OC1OC(C)C(OCc2ccccc2)C(OC)C1OC
InChIInChI=1S/C28H38O8S/c1-18-22(33-16-19-12-8-6-9-13-19)24(30-3)25(31-4)27(35-18)36-23-21(29-2)17-34-28(26(23)32-5)37-20-14-10-7-11-15-20/h6-15,18,21-28H,16-17H2,1-5H3
InChIKeyBHZNEFMKEXXGGR-UHFFFAOYSA-N
MW534.67 g/mol
LogP3.91
Rot. Bonds11

About 2-(3,5-dimethoxy-2-phenylsulfanyloxan-4-yl)oxy-3,4-dimethoxy-6-methyl-5-phenylmethoxyoxane

2-(3,5-dimethoxy-2-phenylsulfanyloxan-4-yl)oxy-3,4-dimethoxy-6-methyl-5-phenylmethoxyoxane (PubChem CID 72808512) has the molecular formula C28H38O8S and a molecular weight of 534.67 g/mol. Its IUPAC name is 2-(3,5-dimethoxy-2-phenylsulfanyloxan-4-yl)oxy-3,4-dimethoxy-6-methyl-5-phenylmethoxyoxane.

Molecular Properties

Compound Name2-(3,5-dimethoxy-2-phenylsulfanyloxan-4-yl)oxy-3,4-dimethoxy-6-methyl-5-phenylmethoxyoxane
PubChem CID72808512
Molecular FormulaC28H38O8S
Molecular Weight534.67 g/mol
Exact Mass534.23
IUPAC Name2-(3,5-dimethoxy-2-phenylsulfanyloxan-4-yl)oxy-3,4-dimethoxy-6-methyl-5-phenylmethoxyoxane
SMILESCOC1COC(Sc2ccccc2)C(OC)C1OC1OC(C)C(OCc2ccccc2)C(OC)C1OC
InChIInChI=1S/C28H38O8S/c1-18-22(33-16-19-12-8-6-9-13-19)24(30-3)25(31-4)27(35-18)36-23-21(29-2)17-34-28(26(23)32-5)37-20-14-10-7-11-15-20/h6-15,18,21-28H,16-17H2,1-5H3
InChIKeyBHZNEFMKEXXGGR-UHFFFAOYSA-N
XLogP3.91
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.67
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

beta-D-Glucopyranoside, phenyl 2,3,4,6-tetrakis-O-(phenylmethyl)-1-thio-
CID 11104158
(2R,4R,4aS,6S,8aR)-4-[bis(ethylsulfanyl)methyl]-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine
CID 44588352
Ethyl 2,3,4-tri-O-benzyl-b-L-thiofucopyranoside
CID 10896107
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(3S,5R,6R)-5-hydroxy-6-phenylmethoxyoxan-3-yl]sulfanyloxane-3,4,5-triol
CID 45101442
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(3S,5S,6R)-5-hydroxy-6-phenylmethoxyoxan-3-yl]sulfanyloxane-3,4,5-triol
CID 45101443
(2S,3R,4S,5R,6R)-2-methoxy-6-(methoxymethyl)-3,4,5-tris(phenylmethoxy)oxane
CID 68654071
Phenyl 2,3,4-Tri-O-benzyl-1-thio-beta-L-fucopyranoside
CID 10875084
7,8-Bis-benzyloxy-6-benzyloxymethyl-3-methyl-6,7,8,8a-tetrahydro-4aH-4,5-dioxa-1-thia-naphthalene-2-carboxylic acid ethyl ester
CID 44312761
(2R,4aR,6S,7S,8R,8aR)-7,8-dimethoxy-6-phenyl-2-thiophen-2-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 44408790
[3,4-Diacetoxy-6-benzyloxy-5-[3,4,5-triacetoxy-6-(acetoxymethyl)tetrahydropyran-2-yl]sulfanyl-tetrahydropyran-2-yl]methyl acetate
CID 455954
2-[2-Benzyloxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]sulfanyl-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
CID 455955
Alpha-d-mannopyranoside, phenyl 2,3,4,6-tetrakis-o-(phenylmethyl)-1-thio-
CID 563133

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethoxy-2-phenylsulfanyloxan-4-yl)oxy-3,4-dimethoxy-6-methyl-5-phenylmethoxyoxane?
The IUPAC name of 2-(3,5-dimethoxy-2-phenylsulfanyloxan-4-yl)oxy-3,4-dimethoxy-6-methyl-5-phenylmethoxyoxane (CID 72808512) is 2-(3,5-dimethoxy-2-phenylsulfanyloxan-4-yl)oxy-3,4-dimethoxy-6-methyl-5-phenylmethoxyoxane.
What is the SMILES notation for 2-(3,5-dimethoxy-2-phenylsulfanyloxan-4-yl)oxy-3,4-dimethoxy-6-methyl-5-phenylmethoxyoxane?
The canonical SMILES for 2-(3,5-dimethoxy-2-phenylsulfanyloxan-4-yl)oxy-3,4-dimethoxy-6-methyl-5-phenylmethoxyoxane is COC1COC(Sc2ccccc2)C(OC)C1OC1OC(C)C(OCc2ccccc2)C(OC)C1OC.
What is the InChIKey of 2-(3,5-dimethoxy-2-phenylsulfanyloxan-4-yl)oxy-3,4-dimethoxy-6-methyl-5-phenylmethoxyoxane?
The InChIKey is BHZNEFMKEXXGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O8S/c1-18-22(33-16-19-12-8-6-9-13-19)24(30-3)25(31-4)27(35-18)36-23-21(29-2)17-34-28(26(23)32-5)37-20-14-10-7-11-15-20/h6-15,18,21-28H,16-17H2,1-5H3.
What are the key properties of 2-(3,5-dimethoxy-2-phenylsulfanyloxan-4-yl)oxy-3,4-dimethoxy-6-methyl-5-phenylmethoxyoxane?
2-(3,5-dimethoxy-2-phenylsulfanyloxan-4-yl)oxy-3,4-dimethoxy-6-methyl-5-phenylmethoxyoxane has a molecular weight of 534.67 g/mol, XLogP of 3.91, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethoxy-2-phenylsulfanyloxan-4-yl)oxy-3,4-dimethoxy-6-methyl-5-phenylmethoxyoxane is sourced from PubChem (CID 72808512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).