[(2R,4aR,6S,7R,8aS)-2-(4-methoxyphenyl)-6-(3-phenylsulfanylpropyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy-tert-butyl-dimethylsilane

C29H42O5SSi — CID 11752918

IUPAC[(2R,4aR,6S,7R,8aS)-2-(4-methoxyphenyl)-6-(3-phenylsulfanylpropyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy-tert-butyl-dimethylsilane
SMILESCOc1ccc([C@@H]2OC[C@H]3O[C@@H](CCCSc4ccccc4)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]3O2)cc1
InChIInChI=1S/C29H42O5SSi/c1-29(2,3)36(5,6)34-26-19-25-27(20-31-28(33-25)21-14-16-22(30-4)17-15-21)32-24(26)13-10-18-35-23-11-8-7-9-12-23/h7-9,11-12,14-17,24-28H,10,13,18-20H2,1-6H3/t24-,25-,26+,27+,28+/m0/s1
InChIKeySMSGFTBUMSWIPK-UZSVIBPSSA-N
MW530.80 g/mol
LogP7.23
Rot. Bonds9

About [(2R,4aR,6S,7R,8aS)-2-(4-methoxyphenyl)-6-(3-phenylsulfanylpropyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy-tert-butyl-dimethylsilane

[(2R,4aR,6S,7R,8aS)-2-(4-methoxyphenyl)-6-(3-phenylsulfanylpropyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 11752918) has the molecular formula C29H42O5SSi and a molecular weight of 530.80 g/mol. Its IUPAC name is [(2R,4aR,6S,7R,8aS)-2-(4-methoxyphenyl)-6-(3-phenylsulfanylpropyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(2R,4aR,6S,7R,8aS)-2-(4-methoxyphenyl)-6-(3-phenylsulfanylpropyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy-tert-butyl-dimethylsilane
PubChem CID11752918
Molecular FormulaC29H42O5SSi
Molecular Weight530.80 g/mol
Exact Mass530.25
IUPAC Name[(2R,4aR,6S,7R,8aS)-2-(4-methoxyphenyl)-6-(3-phenylsulfanylpropyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy-tert-butyl-dimethylsilane
SMILESCOc1ccc([C@@H]2OC[C@H]3O[C@@H](CCCSc4ccccc4)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]3O2)cc1
InChIInChI=1S/C29H42O5SSi/c1-29(2,3)36(5,6)34-26-19-25-27(20-31-28(33-25)21-14-16-22(30-4)17-15-21)32-24(26)13-10-18-35-23-11-8-7-9-12-23/h7-9,11-12,14-17,24-28H,10,13,18-20H2,1-6H3/t24-,25-,26+,27+,28+/m0/s1
InChIKeySMSGFTBUMSWIPK-UZSVIBPSSA-N
XLogP7.23
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.80
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2R,4aR,6S,7R,8aS)-2-(4-methoxyphenyl)-6-(3-phenylsulfanylpropyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy-tert-butyl-dimethylsilane with MolForge

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Related Compounds

[(4S,5S)-4-[2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-(4-methoxyphenyl)-1,3-dioxan-5-yl]oxy-tert-butyl-dimethylsilane
CID 11685963
1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methyl-3-(2-phenylsulfanylethyl)pyrimidine-2,4-dione
CID 11556856
Se-phenyl 2-[(2R,3S,5R,6S)-3-[(Z)-2-[(2R,4aR,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethenoxy]-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]ethaneselenoate
CID 102149440
[(2R,4aS,6R,7R,9Z,11aS)-6-ethenyl-2-(4-methoxyphenyl)-4a,6,7,8,11,11a-hexahydro-4H-[1,3]dioxino[5,4-b]oxonin-7-yl]oxy-tert-butyl-diphenylsilane
CID 101470888
1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-4-[7-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]oxyheptoxy]-5-methylpyrimidin-2-one
CID 66559321
3-[(1R,3S,6S,8R,11S,13R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-6-(4-methoxyphenyl)-14-methyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-13-yl]propan-1-ol
CID 15965856
(1R,3S,4S,6S,9S,11R)-3-ethyl-11-(4-methoxyphenyl)-2,5,10,12-tetraoxatricyclo[7.4.0.04,6]tridecane
CID 11034557
[(2R,3R,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-6-phenylsulfanyloxan-2-yl]methanol
CID 25137433
2-[(2R,4aR,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-phenyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]acetaldehyde
CID 11732265
methyl (E)-4-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-1,3-dioxan-4-yl]but-2-enoate
CID 11811274
(2R,6S,7R)-6-ethyl-2-(4-methoxyphenyl)-4a,6,7,8,9,10,11,11a-octahydro-4H-[1,3]dioxino[5,4-b]oxonin-7-ol
CID 102317710
[(2R,4aR,6R,7S,8S,8aR)-6-(benzenesulfinyl)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy-tert-butyl-dimethylsilane
CID 11767246

Frequently Asked Questions

What is the IUPAC name of [(2R,4aR,6S,7R,8aS)-2-(4-methoxyphenyl)-6-(3-phenylsulfanylpropyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(2R,4aR,6S,7R,8aS)-2-(4-methoxyphenyl)-6-(3-phenylsulfanylpropyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy-tert-butyl-dimethylsilane (CID 11752918) is [(2R,4aR,6S,7R,8aS)-2-(4-methoxyphenyl)-6-(3-phenylsulfanylpropyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(2R,4aR,6S,7R,8aS)-2-(4-methoxyphenyl)-6-(3-phenylsulfanylpropyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(2R,4aR,6S,7R,8aS)-2-(4-methoxyphenyl)-6-(3-phenylsulfanylpropyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy-tert-butyl-dimethylsilane is COc1ccc([C@@H]2OC[C@H]3O[C@@H](CCCSc4ccccc4)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]3O2)cc1.
What is the InChIKey of [(2R,4aR,6S,7R,8aS)-2-(4-methoxyphenyl)-6-(3-phenylsulfanylpropyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is SMSGFTBUMSWIPK-UZSVIBPSSA-N. The full InChI is InChI=1S/C29H42O5SSi/c1-29(2,3)36(5,6)34-26-19-25-27(20-31-28(33-25)21-14-16-22(30-4)17-15-21)32-24(26)13-10-18-35-23-11-8-7-9-12-23/h7-9,11-12,14-17,24-28H,10,13,18-20H2,1-6H3/t24-,25-,26+,27+,28+/m0/s1.
What are the key properties of [(2R,4aR,6S,7R,8aS)-2-(4-methoxyphenyl)-6-(3-phenylsulfanylpropyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy-tert-butyl-dimethylsilane?
[(2R,4aR,6S,7R,8aS)-2-(4-methoxyphenyl)-6-(3-phenylsulfanylpropyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 530.80 g/mol, XLogP of 7.23, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aR,6S,7R,8aS)-2-(4-methoxyphenyl)-6-(3-phenylsulfanylpropyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 11752918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).