(4aR,6S,7R,8S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-7-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol

C33H42O6SSi — CID 45273858

IUPAC(4aR,6S,7R,8S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-7-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](O)[C@H]1O[C@H](CSc1ccccc1)c1ccccc1
InChIInChI=1S/C33H42O6SSi/c1-33(2,3)41(4,5)39-32-30(28(34)29-26(37-32)21-35-31(38-29)24-17-11-7-12-18-24)36-27(23-15-9-6-10-16-23)22-40-25-19-13-8-14-20-25/h6-20,26-32,34H,21-22H2,1-5H3/t26-,27-,28+,29-,30-,31?,32+/m1/s1
InChIKeyUXVCNWQKOVIDJF-VEQAFAARSA-N
MW594.85 g/mol
LogP7.13
Rot. Bonds9

About (4aR,6S,7R,8S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-7-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol

(4aR,6S,7R,8S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-7-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol (PubChem CID 45273858) has the molecular formula C33H42O6SSi and a molecular weight of 594.85 g/mol. Its IUPAC name is (4aR,6S,7R,8S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-7-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol.

Molecular Properties

Compound Name(4aR,6S,7R,8S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-7-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
PubChem CID45273858
Molecular FormulaC33H42O6SSi
Molecular Weight594.85 g/mol
Exact Mass594.25
IUPAC Name(4aR,6S,7R,8S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-7-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](O)[C@H]1O[C@H](CSc1ccccc1)c1ccccc1
InChIInChI=1S/C33H42O6SSi/c1-33(2,3)41(4,5)39-32-30(28(34)29-26(37-32)21-35-31(38-29)24-17-11-7-12-18-24)36-27(23-15-9-6-10-16-23)22-40-25-19-13-8-14-20-25/h6-20,26-32,34H,21-22H2,1-5H3/t26-,27-,28+,29-,30-,31?,32+/m1/s1
InChIKeyUXVCNWQKOVIDJF-VEQAFAARSA-N
XLogP7.13
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.85
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (4aR,6S,7R,8S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-7-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol with MolForge

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Related Compounds

(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
Phenyl 3,4,6-tris-O-(phenylmethyl)-1-thio-beta-D-galactopyranoside
CID 11145987
tert-butyldiphenyl(((2R,3R,4S,5R,6S)-3,4,5-tris(benzyloxy)-6-(phenylthio)tetrahydro-2H-pyran-2-yl)methoxy)silane
CID 11505988
[3,4,5-Tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol
CID 14260530
Phenyl 2,3,6-tri-O-benzyl-b-D-thioglucopyranoside
CID 23115737
2-Phenyl-6-propan-2-ylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 58178474
[(6R,8aS)-8-hydroxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
CID 126713895
(6S,8aR)-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 126757694
[(3R,6R)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol
CID 134940285
(6R,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 135035711

Frequently Asked Questions

What is the IUPAC name of (4aR,6S,7R,8S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-7-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
The IUPAC name of (4aR,6S,7R,8S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-7-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol (CID 45273858) is (4aR,6S,7R,8S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-7-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol.
What is the SMILES notation for (4aR,6S,7R,8S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-7-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
The canonical SMILES for (4aR,6S,7R,8S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-7-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol is CC(C)(C)[Si](C)(C)O[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](O)[C@H]1O[C@H](CSc1ccccc1)c1ccccc1.
What is the InChIKey of (4aR,6S,7R,8S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-7-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
The InChIKey is UXVCNWQKOVIDJF-VEQAFAARSA-N. The full InChI is InChI=1S/C33H42O6SSi/c1-33(2,3)41(4,5)39-32-30(28(34)29-26(37-32)21-35-31(38-29)24-17-11-7-12-18-24)36-27(23-15-9-6-10-16-23)22-40-25-19-13-8-14-20-25/h6-20,26-32,34H,21-22H2,1-5H3/t26-,27-,28+,29-,30-,31?,32+/m1/s1.
What are the key properties of (4aR,6S,7R,8S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-7-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
(4aR,6S,7R,8S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-7-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol has a molecular weight of 594.85 g/mol, XLogP of 7.13, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,7R,8S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-7-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol is sourced from PubChem (CID 45273858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).