[(4aR,8R,8aR)-2,2-ditert-butyl-6-[2-[(4-ethylphenyl)methyl]thiophen-3-yl]-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy-tri(propan-2-yl)silane

C36H58O4SSi2 — CID 72698048

IUPAC[(4aR,8R,8aR)-2,2-ditert-butyl-6-[2-[(4-ethylphenyl)methyl]thiophen-3-yl]-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy-tri(propan-2-yl)silane
SMILESCCc1ccc(Cc2sccc2C2=C[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]3O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]3O2)cc1
InChIInChI=1S/C36H58O4SSi2/c1-14-27-15-17-28(18-16-27)21-33-29(19-20-41-33)30-22-31(39-42(24(2)3,25(4)5)26(6)7)34-32(38-30)23-37-43(40-34,35(8,9)10)36(11,12)13/h15-20,22,24-26,31-32,34H,14,21,23H2,1-13H3/t31-,32-,34+/m1/s1
InChIKeyKKRXPDTXTWGALP-JMMYRPRQSA-N
MW643.10 g/mol
LogP10.66
Rot. Bonds9

About [(4aR,8R,8aR)-2,2-ditert-butyl-6-[2-[(4-ethylphenyl)methyl]thiophen-3-yl]-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy-tri(propan-2-yl)silane

[(4aR,8R,8aR)-2,2-ditert-butyl-6-[2-[(4-ethylphenyl)methyl]thiophen-3-yl]-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy-tri(propan-2-yl)silane (PubChem CID 72698048) has the molecular formula C36H58O4SSi2 and a molecular weight of 643.10 g/mol. Its IUPAC name is [(4aR,8R,8aR)-2,2-ditert-butyl-6-[2-[(4-ethylphenyl)methyl]thiophen-3-yl]-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy-tri(propan-2-yl)silane.

Molecular Properties

Compound Name[(4aR,8R,8aR)-2,2-ditert-butyl-6-[2-[(4-ethylphenyl)methyl]thiophen-3-yl]-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy-tri(propan-2-yl)silane
PubChem CID72698048
Molecular FormulaC36H58O4SSi2
Molecular Weight643.10 g/mol
Exact Mass642.36
IUPAC Name[(4aR,8R,8aR)-2,2-ditert-butyl-6-[2-[(4-ethylphenyl)methyl]thiophen-3-yl]-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy-tri(propan-2-yl)silane
SMILESCCc1ccc(Cc2sccc2C2=C[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]3O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]3O2)cc1
InChIInChI=1S/C36H58O4SSi2/c1-14-27-15-17-28(18-16-27)21-33-29(19-20-41-33)30-22-31(39-42(24(2)3,25(4)5)26(6)7)34-32(38-30)23-37-43(40-34,35(8,9)10)36(11,12)13/h15-20,22,24-26,31-32,34H,14,21,23H2,1-13H3/t31-,32-,34+/m1/s1
InChIKeyKKRXPDTXTWGALP-JMMYRPRQSA-N
XLogP10.66
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.10
LogP ≤ 510.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(4aR,8R,8aR)-2,2-ditert-butyl-6-[2-[(4-ethylphenyl)methyl]thiophen-3-yl]-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy-tri(propan-2-yl)silane with MolForge

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Related Compounds

(4aR,6R,7S,8R,8aR)-2,2-ditert-butyl-6-[4-chloro-5-[(4-ethylphenyl)methyl]thiophen-2-yl]-8-tri(propan-2-yl)silyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol
CID 72696239
[(4aR,8R,8aR)-2,2-ditert-butyl-6-[(1R,5R,17R)-10-(methoxymethoxy)-17-methyl-2,4,14-trioxa-13-azapentacyclo[10.6.1.01,5.06,11.015,19]nonadeca-6(11),7,9,12,15(19)-pentaen-5-yl]-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy-tri(propan-2-yl)silane
CID 24786798
2-[2-[(4-ethylphenyl)methyl]thiophen-3-yl]oxy-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 59533901
2-[(4-ethylphenyl)methyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole;4-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 143100330
[(4aR,6S,7R,8aS)-2,2-ditert-butyl-6-prop-2-ynyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-yl]oxy-tert-butyl-dimethylsilane
CID 11453496
2-[(4-ethylphenyl)-[(4-ethylphenyl)-(oxiran-2-yl)methoxy]methyl]oxirane
CID 57142561
3-(2,3-dimethylbutan-2-yl)-2-ethylthiophene
CID 69249150
2-[(4-chlorophenyl)methyl]-3-methylthiophene
CID 151166981
N-(4-ethylphenyl)-2-(methylaminomethyl)thiophene-3-sulfonamide
CID 107215762
4-ethyl-2-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,3-oxazole
CID 3041214
2-cyclobutyloxy-1-(4-ethylphenyl)-N-methylethanamine
CID 62139676
[5-[(4-ethylphenyl)methyl]-4-methyl-1,3-thiazol-2-yl]methanamine
CID 82054609

Frequently Asked Questions

What is the IUPAC name of [(4aR,8R,8aR)-2,2-ditert-butyl-6-[2-[(4-ethylphenyl)methyl]thiophen-3-yl]-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy-tri(propan-2-yl)silane?
The IUPAC name of [(4aR,8R,8aR)-2,2-ditert-butyl-6-[2-[(4-ethylphenyl)methyl]thiophen-3-yl]-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy-tri(propan-2-yl)silane (CID 72698048) is [(4aR,8R,8aR)-2,2-ditert-butyl-6-[2-[(4-ethylphenyl)methyl]thiophen-3-yl]-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy-tri(propan-2-yl)silane.
What is the SMILES notation for [(4aR,8R,8aR)-2,2-ditert-butyl-6-[2-[(4-ethylphenyl)methyl]thiophen-3-yl]-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy-tri(propan-2-yl)silane?
The canonical SMILES for [(4aR,8R,8aR)-2,2-ditert-butyl-6-[2-[(4-ethylphenyl)methyl]thiophen-3-yl]-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy-tri(propan-2-yl)silane is CCc1ccc(Cc2sccc2C2=C[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]3O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]3O2)cc1.
What is the InChIKey of [(4aR,8R,8aR)-2,2-ditert-butyl-6-[2-[(4-ethylphenyl)methyl]thiophen-3-yl]-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy-tri(propan-2-yl)silane?
The InChIKey is KKRXPDTXTWGALP-JMMYRPRQSA-N. The full InChI is InChI=1S/C36H58O4SSi2/c1-14-27-15-17-28(18-16-27)21-33-29(19-20-41-33)30-22-31(39-42(24(2)3,25(4)5)26(6)7)34-32(38-30)23-37-43(40-34,35(8,9)10)36(11,12)13/h15-20,22,24-26,31-32,34H,14,21,23H2,1-13H3/t31-,32-,34+/m1/s1.
What are the key properties of [(4aR,8R,8aR)-2,2-ditert-butyl-6-[2-[(4-ethylphenyl)methyl]thiophen-3-yl]-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy-tri(propan-2-yl)silane?
[(4aR,8R,8aR)-2,2-ditert-butyl-6-[2-[(4-ethylphenyl)methyl]thiophen-3-yl]-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy-tri(propan-2-yl)silane has a molecular weight of 643.10 g/mol, XLogP of 10.66, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8R,8aR)-2,2-ditert-butyl-6-[2-[(4-ethylphenyl)methyl]thiophen-3-yl]-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy-tri(propan-2-yl)silane is sourced from PubChem (CID 72698048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).