[(2S,4S,6R,7aR)-2-[2-(benzenesulfinyl)ethoxy]-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]oxy-tri(propan-2-yl)silane

C46H68O4SSi2 — CID 44556409

IUPAC[(2S,4S,6R,7aR)-2-[2-(benzenesulfinyl)ethoxy]-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]oxy-tri(propan-2-yl)silane
SMILESCC(C)[Si](O[C@H]1C[C@H](C)C[C@@H]2C[C@H](OCCS(=O)c3ccccc3)C(CCCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)=C21)(C(C)C)C(C)C
InChIInChI=1S/C46H68O4SSi2/c1-34(2)52(35(3)4,36(5)6)50-44-32-37(7)31-38-33-43(48-29-30-51(47)39-21-14-11-15-22-39)42(45(38)44)27-20-28-49-53(46(8,9)10,40-23-16-12-17-24-40)41-25-18-13-19-26-41/h11-19,21-26,34-38,43-44H,20,27-33H2,1-10H3/t37-,38-,43+,44+,51?/m1/s1
InChIKeyVYVFTBBFSKWFKN-HOGARQCESA-N
MW773.29 g/mol
LogP10.84
Rot. Bonds17

About [(2S,4S,6R,7aR)-2-[2-(benzenesulfinyl)ethoxy]-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]oxy-tri(propan-2-yl)silane

[(2S,4S,6R,7aR)-2-[2-(benzenesulfinyl)ethoxy]-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]oxy-tri(propan-2-yl)silane (PubChem CID 44556409) has the molecular formula C46H68O4SSi2 and a molecular weight of 773.29 g/mol. Its IUPAC name is [(2S,4S,6R,7aR)-2-[2-(benzenesulfinyl)ethoxy]-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]oxy-tri(propan-2-yl)silane.

Molecular Properties

Compound Name[(2S,4S,6R,7aR)-2-[2-(benzenesulfinyl)ethoxy]-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]oxy-tri(propan-2-yl)silane
PubChem CID44556409
Molecular FormulaC46H68O4SSi2
Molecular Weight773.29 g/mol
Exact Mass772.44
IUPAC Name[(2S,4S,6R,7aR)-2-[2-(benzenesulfinyl)ethoxy]-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]oxy-tri(propan-2-yl)silane
SMILESCC(C)[Si](O[C@H]1C[C@H](C)C[C@@H]2C[C@H](OCCS(=O)c3ccccc3)C(CCCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)=C21)(C(C)C)C(C)C
InChIInChI=1S/C46H68O4SSi2/c1-34(2)52(35(3)4,36(5)6)50-44-32-37(7)31-38-33-43(48-29-30-51(47)39-21-14-11-15-22-39)42(45(38)44)27-20-28-49-53(46(8,9)10,40-23-16-12-17-24-40)41-25-18-13-19-26-41/h11-19,21-26,34-38,43-44H,20,27-33H2,1-10H3/t37-,38-,43+,44+,51?/m1/s1
InChIKeyVYVFTBBFSKWFKN-HOGARQCESA-N
XLogP10.84
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.29
LogP ≤ 510.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2S,4S,6R,7aR)-2-[2-(benzenesulfinyl)ethoxy]-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]oxy-tri(propan-2-yl)silane with MolForge

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Related Compounds

3-[(2S)-2-[2-(benzenesulfinyl)ethoxy]-7-(methoxymethoxy)-5-(methoxymethoxymethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-1-yl]propoxy-tert-butyl-diphenylsilane
CID 134945306
3-[(2S,5R,7R)-2-[2-(benzenesulfinyl)ethoxy]-7-(methoxymethoxy)-5-(methoxymethoxymethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-1-yl]propoxy-tert-butyl-diphenylsilane
CID 135066935
[(1R,3R)-3-(benzenesulfonyl)-5-(2-prop-2-enoxyethyl)cyclohexyl]oxy-tert-butyl-dimethylsilane
CID 123148908
[(3R)-3-(benzenesulfonyl)-5-(2-prop-2-enoxyethyl)cyclohexyl]oxy-tert-butyl-dimethylsilane
CID 173063340
tert-butyl-[2-[(2R,4R,6S)-2-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6-phenylsulfanyloxan-4-yl]ethoxy]-diphenylsilane
CID 10941319
(1E,3R,4S,5S,7S,8E,10E,12R)-12-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-1-iodo-3-methoxy-2,4,8-trimethyl-7-tri(propan-2-yl)silyloxytrideca-1,8,10-trien-5-ol
CID 11040410
[(1R,2S,3S)-5-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-1-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-2-methylpentoxy]-triethylsilane
CID 16046633
3-[(2S,3aS,5R,7R)-2-[2-(benzenesulfinyl)ethoxy]-7-(methoxymethoxy)-5-(methoxymethoxymethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-1-yl]propoxy-tert-butyl-diphenylsilane
CID 56590911
[5-[(E)-2-(benzenesulfonyl)ethenoxy]-7,7-diphenylhept-6-enoxy]-tert-butyl-dimethylsilane
CID 101056844
[5-[(Z)-2-(benzenesulfonyl)ethenoxy]-7,7-diphenylhept-6-enoxy]-tert-butyl-dimethylsilane
CID 101056849

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,6R,7aR)-2-[2-(benzenesulfinyl)ethoxy]-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]oxy-tri(propan-2-yl)silane?
The IUPAC name of [(2S,4S,6R,7aR)-2-[2-(benzenesulfinyl)ethoxy]-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]oxy-tri(propan-2-yl)silane (CID 44556409) is [(2S,4S,6R,7aR)-2-[2-(benzenesulfinyl)ethoxy]-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]oxy-tri(propan-2-yl)silane.
What is the SMILES notation for [(2S,4S,6R,7aR)-2-[2-(benzenesulfinyl)ethoxy]-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]oxy-tri(propan-2-yl)silane?
The canonical SMILES for [(2S,4S,6R,7aR)-2-[2-(benzenesulfinyl)ethoxy]-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]oxy-tri(propan-2-yl)silane is CC(C)[Si](O[C@H]1C[C@H](C)C[C@@H]2C[C@H](OCCS(=O)c3ccccc3)C(CCCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)=C21)(C(C)C)C(C)C.
What is the InChIKey of [(2S,4S,6R,7aR)-2-[2-(benzenesulfinyl)ethoxy]-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]oxy-tri(propan-2-yl)silane?
The InChIKey is VYVFTBBFSKWFKN-HOGARQCESA-N. The full InChI is InChI=1S/C46H68O4SSi2/c1-34(2)52(35(3)4,36(5)6)50-44-32-37(7)31-38-33-43(48-29-30-51(47)39-21-14-11-15-22-39)42(45(38)44)27-20-28-49-53(46(8,9)10,40-23-16-12-17-24-40)41-25-18-13-19-26-41/h11-19,21-26,34-38,43-44H,20,27-33H2,1-10H3/t37-,38-,43+,44+,51?/m1/s1.
What are the key properties of [(2S,4S,6R,7aR)-2-[2-(benzenesulfinyl)ethoxy]-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]oxy-tri(propan-2-yl)silane?
[(2S,4S,6R,7aR)-2-[2-(benzenesulfinyl)ethoxy]-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]oxy-tri(propan-2-yl)silane has a molecular weight of 773.29 g/mol, XLogP of 10.84, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,6R,7aR)-2-[2-(benzenesulfinyl)ethoxy]-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]oxy-tri(propan-2-yl)silane is sourced from PubChem (CID 44556409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).