[(4aR,6S,7R,8S,8aR)-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-yl] acetate

C35H44O7SSi — CID 45273863

IUPAC[(4aR,6S,7R,8S,8aR)-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-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](O[C@H](CSc2ccccc2)c2ccccc2)[C@H](O[Si](C)(C)C(C)(C)C)O[C@@H]2COC(c3ccccc3)O[C@@H]12
InChIInChI=1S/C35H44O7SSi/c1-24(36)38-31-30-28(22-37-33(41-30)26-18-12-8-13-19-26)40-34(42-44(5,6)35(2,3)4)32(31)39-29(25-16-10-7-11-17-25)23-43-27-20-14-9-15-21-27/h7-21,28-34H,22-23H2,1-6H3/t28-,29-,30-,31+,32-,33?,34+/m1/s1
InChIKeyQUINRIMWXRDIIV-YQIXJWNQSA-N
MW636.88 g/mol
LogP7.70
Rot. Bonds10

About [(4aR,6S,7R,8S,8aR)-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-yl] acetate

[(4aR,6S,7R,8S,8aR)-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-yl] acetate (PubChem CID 45273863) has the molecular formula C35H44O7SSi and a molecular weight of 636.88 g/mol. Its IUPAC name is [(4aR,6S,7R,8S,8aR)-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-yl] acetate.

Molecular Properties

Compound Name[(4aR,6S,7R,8S,8aR)-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-yl] acetate
PubChem CID45273863
Molecular FormulaC35H44O7SSi
Molecular Weight636.88 g/mol
Exact Mass636.26
IUPAC Name[(4aR,6S,7R,8S,8aR)-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-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](O[C@H](CSc2ccccc2)c2ccccc2)[C@H](O[Si](C)(C)C(C)(C)C)O[C@@H]2COC(c3ccccc3)O[C@@H]12
InChIInChI=1S/C35H44O7SSi/c1-24(36)38-31-30-28(22-37-33(41-30)26-18-12-8-13-19-26)40-34(42-44(5,6)35(2,3)4)32(31)39-29(25-16-10-7-11-17-25)23-43-27-20-14-9-15-21-27/h7-21,28-34H,22-23H2,1-6H3/t28-,29-,30-,31+,32-,33?,34+/m1/s1
InChIKeyQUINRIMWXRDIIV-YQIXJWNQSA-N
XLogP7.70
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.88
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(4aR,6S,7R,8S,8aR)-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-yl] acetate with MolForge

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Related Compounds

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CID 135035711
(4aR,6R,7S,8S,8aR)-8-fluoro-2-phenyl-7-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 90401995
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Frequently Asked Questions

What is the IUPAC name of [(4aR,6S,7R,8S,8aR)-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-yl] acetate?
The IUPAC name of [(4aR,6S,7R,8S,8aR)-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-yl] acetate (CID 45273863) is [(4aR,6S,7R,8S,8aR)-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-yl] acetate.
What is the SMILES notation for [(4aR,6S,7R,8S,8aR)-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-yl] acetate?
The canonical SMILES for [(4aR,6S,7R,8S,8aR)-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-yl] acetate is CC(=O)O[C@@H]1[C@@H](O[C@H](CSc2ccccc2)c2ccccc2)[C@H](O[Si](C)(C)C(C)(C)C)O[C@@H]2COC(c3ccccc3)O[C@@H]12.
What is the InChIKey of [(4aR,6S,7R,8S,8aR)-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-yl] acetate?
The InChIKey is QUINRIMWXRDIIV-YQIXJWNQSA-N. The full InChI is InChI=1S/C35H44O7SSi/c1-24(36)38-31-30-28(22-37-33(41-30)26-18-12-8-13-19-26)40-34(42-44(5,6)35(2,3)4)32(31)39-29(25-16-10-7-11-17-25)23-43-27-20-14-9-15-21-27/h7-21,28-34H,22-23H2,1-6H3/t28-,29-,30-,31+,32-,33?,34+/m1/s1.
What are the key properties of [(4aR,6S,7R,8S,8aR)-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-yl] acetate?
[(4aR,6S,7R,8S,8aR)-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-yl] acetate has a molecular weight of 636.88 g/mol, XLogP of 7.70, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,6S,7R,8S,8aR)-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-yl] acetate is sourced from PubChem (CID 45273863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).