(6S,8aR)-7-[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol

C46H48O9S — CID 134864442

IUPAC(6S,8aR)-7-[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
SMILESCC1O[C@@H](OC2C(O)[C@H]3OC(c4ccccc4)OCC3O[C@H]2Sc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C46H48O9S/c1-31-39(48-27-32-17-7-2-8-18-32)42(49-28-33-19-9-3-10-20-33)43(50-29-34-21-11-4-12-22-34)45(52-31)55-41-38(47)40-37(53-46(41)56-36-25-15-6-16-26-36)30-51-44(54-40)35-23-13-5-14-24-35/h2-26,31,37-47H,27-30H2,1H3/t31?,37?,38?,39-,40+,41?,42?,43?,44?,45+,46+/m1/s1
InChIKeyQFVXCVSKWJEZFL-DSRVBUSFSA-N
MW776.95 g/mol
LogP7.86
Rot. Bonds14

About (6S,8aR)-7-[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol

(6S,8aR)-7-[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol (PubChem CID 134864442) has the molecular formula C46H48O9S and a molecular weight of 776.95 g/mol. Its IUPAC name is (6S,8aR)-7-[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol.

Molecular Properties

Compound Name(6S,8aR)-7-[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
PubChem CID134864442
Molecular FormulaC46H48O9S
Molecular Weight776.95 g/mol
Exact Mass776.30
IUPAC Name(6S,8aR)-7-[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
SMILESCC1O[C@@H](OC2C(O)[C@H]3OC(c4ccccc4)OCC3O[C@H]2Sc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C46H48O9S/c1-31-39(48-27-32-17-7-2-8-18-32)42(49-28-33-19-9-3-10-20-33)43(50-29-34-21-11-4-12-22-34)45(52-31)55-41-38(47)40-37(53-46(41)56-36-25-15-6-16-26-36)30-51-44(54-40)35-23-13-5-14-24-35/h2-26,31,37-47H,27-30H2,1H3/t31?,37?,38?,39-,40+,41?,42?,43?,44?,45+,46+/m1/s1
InChIKeyQFVXCVSKWJEZFL-DSRVBUSFSA-N
XLogP7.86
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.95
LogP ≤ 57.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (6S,8aR)-7-[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol with MolForge

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Related Compounds

beta-D-Glucopyranoside, phenyl 2,3,4,6-tetrakis-O-(phenylmethyl)-1-thio-
CID 11104158
(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
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
(2R,3S,4S,5R,6S)-3,4,5-Tris(benzyloxy)-2-((benzyloxy)methyl)-6-(phenylthio)tetrahydro-2H-pyran
CID 11104159
Phenyl bzac4Glu
CID 16131344
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-6-[[(2R,4aR,6R,7R,8S,8aR)-7,8-dibenzyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4,5-dibenzyloxy-2-(benzyloxymethyl)tetrahydropyran-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
CID 460515
(2R,3R,4S,5R,6S)-4,5-Bis(benzyloxy)-2-((benzyloxy)methyl)-6-(phenylthio)tetrahydro-2H-pyran-3-ol
CID 10886062
(2S,3R,4R,5R,6R)-4,5-Bis(benzyloxy)-6-((benzyloxy)methyl)-2-(phenylthio)tetrahydro-2H-pyran-3-ol
CID 10886063
Phenyl 2,3,4-tri-O-benzyl-1-thio-beta-D-glucopyranoside
CID 10929617
(2R,3S,4S,5R,6S)-3,4,5-tris(Benzyloxy)-2-((benzyloxy)methyl)-6-(p-tolylthio)tetrahydro-2H-pyran
CID 11050551

Frequently Asked Questions

What is the IUPAC name of (6S,8aR)-7-[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
The IUPAC name of (6S,8aR)-7-[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol (CID 134864442) is (6S,8aR)-7-[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol.
What is the SMILES notation for (6S,8aR)-7-[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
The canonical SMILES for (6S,8aR)-7-[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol is CC1O[C@@H](OC2C(O)[C@H]3OC(c4ccccc4)OCC3O[C@H]2Sc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of (6S,8aR)-7-[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
The InChIKey is QFVXCVSKWJEZFL-DSRVBUSFSA-N. The full InChI is InChI=1S/C46H48O9S/c1-31-39(48-27-32-17-7-2-8-18-32)42(49-28-33-19-9-3-10-20-33)43(50-29-34-21-11-4-12-22-34)45(52-31)55-41-38(47)40-37(53-46(41)56-36-25-15-6-16-26-36)30-51-44(54-40)35-23-13-5-14-24-35/h2-26,31,37-47H,27-30H2,1H3/t31?,37?,38?,39-,40+,41?,42?,43?,44?,45+,46+/m1/s1.
What are the key properties of (6S,8aR)-7-[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
(6S,8aR)-7-[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol has a molecular weight of 776.95 g/mol, XLogP of 7.86, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8aR)-7-[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol is sourced from PubChem (CID 134864442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).