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

C53H54O10S — CID 134864444

IUPAC(6S,8aS)-2-phenyl-6-phenylsulfanyl-8-[(2R,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
SMILESOC1C(O[C@H]2OC(COCc3ccccc3)[C@H](OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)[C@H]2OC(c3ccccc3)OCC2O[C@H]1Sc1ccccc1
InChIInChI=1S/C53H54O10S/c54-45-48(47-44(61-53(45)64-42-29-17-6-18-30-42)36-59-51(62-47)41-27-15-5-16-28-41)63-52-50(58-34-40-25-13-4-14-26-40)49(57-33-39-23-11-3-12-24-39)46(56-32-38-21-9-2-10-22-38)43(60-52)35-55-31-37-19-7-1-8-20-37/h1-30,43-54H,31-36H2/t43?,44?,45?,46-,47-,48?,49?,50?,51?,52+,53-/m0/s1
InChIKeyOTPGYNSJWPVDHU-QLYYNHRRSA-N
MW883.07 g/mol
LogP9.06
Rot. Bonds18

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

(6S,8aS)-2-phenyl-6-phenylsulfanyl-8-[(2R,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol (PubChem CID 134864444) has the molecular formula C53H54O10S and a molecular weight of 883.07 g/mol. Its IUPAC name is (6S,8aS)-2-phenyl-6-phenylsulfanyl-8-[(2R,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol.

Molecular Properties

Compound Name(6S,8aS)-2-phenyl-6-phenylsulfanyl-8-[(2R,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
PubChem CID134864444
Molecular FormulaC53H54O10S
Molecular Weight883.07 g/mol
Exact Mass882.34
IUPAC Name(6S,8aS)-2-phenyl-6-phenylsulfanyl-8-[(2R,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
SMILESOC1C(O[C@H]2OC(COCc3ccccc3)[C@H](OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)[C@H]2OC(c3ccccc3)OCC2O[C@H]1Sc1ccccc1
InChIInChI=1S/C53H54O10S/c54-45-48(47-44(61-53(45)64-42-29-17-6-18-30-42)36-59-51(62-47)41-27-15-5-16-28-41)63-52-50(58-34-40-25-13-4-14-26-40)49(57-33-39-23-11-3-12-24-39)46(56-32-38-21-9-2-10-22-38)43(60-52)35-55-31-37-19-7-1-8-20-37/h1-30,43-54H,31-36H2/t43?,44?,45?,46-,47-,48?,49?,50?,51?,52+,53-/m0/s1
InChIKeyOTPGYNSJWPVDHU-QLYYNHRRSA-N
XLogP9.06
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500883.07
LogP ≤ 59.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

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Launch Full Analysis

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
benzyl 2,3,4-tri-O-benzyl-D-glucopyranoside
CID 53903679
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
2,3,4,6-tetra-O-benzylgalactopyranosyl phenyl sulfoxide
CID 3081659
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

Frequently Asked Questions

What is the IUPAC name of (6S,8aS)-2-phenyl-6-phenylsulfanyl-8-[(2R,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol?
The IUPAC name of (6S,8aS)-2-phenyl-6-phenylsulfanyl-8-[(2R,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol (CID 134864444) is (6S,8aS)-2-phenyl-6-phenylsulfanyl-8-[(2R,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol.
What is the SMILES notation for (6S,8aS)-2-phenyl-6-phenylsulfanyl-8-[(2R,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol?
The canonical SMILES for (6S,8aS)-2-phenyl-6-phenylsulfanyl-8-[(2R,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol is OC1C(O[C@H]2OC(COCc3ccccc3)[C@H](OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)[C@H]2OC(c3ccccc3)OCC2O[C@H]1Sc1ccccc1.
What is the InChIKey of (6S,8aS)-2-phenyl-6-phenylsulfanyl-8-[(2R,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol?
The InChIKey is OTPGYNSJWPVDHU-QLYYNHRRSA-N. The full InChI is InChI=1S/C53H54O10S/c54-45-48(47-44(61-53(45)64-42-29-17-6-18-30-42)36-59-51(62-47)41-27-15-5-16-28-41)63-52-50(58-34-40-25-13-4-14-26-40)49(57-33-39-23-11-3-12-24-39)46(56-32-38-21-9-2-10-22-38)43(60-52)35-55-31-37-19-7-1-8-20-37/h1-30,43-54H,31-36H2/t43?,44?,45?,46-,47-,48?,49?,50?,51?,52+,53-/m0/s1.
What are the key properties of (6S,8aS)-2-phenyl-6-phenylsulfanyl-8-[(2R,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol?
(6S,8aS)-2-phenyl-6-phenylsulfanyl-8-[(2R,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol has a molecular weight of 883.07 g/mol, XLogP of 9.06, 18 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8aS)-2-phenyl-6-phenylsulfanyl-8-[(2R,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol is sourced from PubChem (CID 134864444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).