[(1R,3S,4R,6R)-3-benzoyloxy-5-[tert-butyl(diphenyl)silyl]oxy-2,4,6-tris(methoxymethoxy)cyclohexyl] benzoate

C42H50O11Si — CID 10908843

IUPAC[(1R,3S,4R,6R)-3-benzoyloxy-5-[tert-butyl(diphenyl)silyl]oxy-2,4,6-tris(methoxymethoxy)cyclohexyl] benzoate
SMILESCOCOC1C(OC(=O)c2ccccc2)[C@@H](OCOC)C(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](OCOC)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C42H50O11Si/c1-42(2,3)54(32-23-15-9-16-24-32,33-25-17-10-18-26-33)53-39-35(49-28-46-5)37(51-40(43)30-19-11-7-12-20-30)34(48-27-45-4)38(36(39)50-29-47-6)52-41(44)31-21-13-8-14-22-31/h7-26,34-39H,27-29H2,1-6H3/t34?,35-,36-,37+,38?,39?/m1/s1
InChIKeyACBZVMLDYMCKAL-LOKDTKEHSA-N
MW758.94 g/mol
LogP5.36
Rot. Bonds17

About [(1R,3S,4R,6R)-3-benzoyloxy-5-[tert-butyl(diphenyl)silyl]oxy-2,4,6-tris(methoxymethoxy)cyclohexyl] benzoate

[(1R,3S,4R,6R)-3-benzoyloxy-5-[tert-butyl(diphenyl)silyl]oxy-2,4,6-tris(methoxymethoxy)cyclohexyl] benzoate (PubChem CID 10908843) has the molecular formula C42H50O11Si and a molecular weight of 758.94 g/mol. Its IUPAC name is [(1R,3S,4R,6R)-3-benzoyloxy-5-[tert-butyl(diphenyl)silyl]oxy-2,4,6-tris(methoxymethoxy)cyclohexyl] benzoate.

Molecular Properties

Compound Name[(1R,3S,4R,6R)-3-benzoyloxy-5-[tert-butyl(diphenyl)silyl]oxy-2,4,6-tris(methoxymethoxy)cyclohexyl] benzoate
PubChem CID10908843
Molecular FormulaC42H50O11Si
Molecular Weight758.94 g/mol
Exact Mass758.31
IUPAC Name[(1R,3S,4R,6R)-3-benzoyloxy-5-[tert-butyl(diphenyl)silyl]oxy-2,4,6-tris(methoxymethoxy)cyclohexyl] benzoate
SMILESCOCOC1C(OC(=O)c2ccccc2)[C@@H](OCOC)C(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](OCOC)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C42H50O11Si/c1-42(2,3)54(32-23-15-9-16-24-32,33-25-17-10-18-26-33)53-39-35(49-28-46-5)37(51-40(43)30-19-11-7-12-20-30)34(48-27-45-4)38(36(39)50-29-47-6)52-41(44)31-21-13-8-14-22-31/h7-26,34-39H,27-29H2,1-6H3/t34?,35-,36-,37+,38?,39?/m1/s1
InChIKeyACBZVMLDYMCKAL-LOKDTKEHSA-N
XLogP5.36
TPSA117.21 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500758.94
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl-diphenyl-[(2R,3R,5S,6R)-2,4,6-tris(methoxymethoxy)-3,5-bis(triethylsilyloxy)cyclohexyl]oxysilane
CID 46702416
[(2S,3S,4R,5R)-4-benzoyloxy-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 171122516
[(3S,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2-methoxyoxolan-3-yl] benzoate
CID 166444221
methyl (1S,5S,6S)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6-bis(methoxymethoxy)cyclohex-2-ene-1-carboxylate
CID 102039676
[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxyoxolan-3-yl] benzoate
CID 59157894
[(3aR,4R,5S,6S)-5,6-bis(methoxymethoxy)-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-4-yl] benzoate
CID 10904264
[(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxolan-3-yl] benzoate
CID 171122774
[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[8-[tert-butyl(diphenyl)silyl]oxyoctoxy]oxan-2-yl]methyl benzoate
CID 71814070
tert-butyl (2R,3S,4S,5S)-3-benzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxypiperidine-1-carboxylate
CID 11444843
[(1S,2R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-methylidenecyclopentyl] benzoate
CID 56651565
[(6S,8S,8aS)-8-[tert-butyl(diphenyl)silyl]oxy-6-methylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 58679015
[(3R,4R,7S)-2-benzoyloxy-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenylmethoxyoxepan-3-yl] benzoate
CID 58940425

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,4R,6R)-3-benzoyloxy-5-[tert-butyl(diphenyl)silyl]oxy-2,4,6-tris(methoxymethoxy)cyclohexyl] benzoate?
The IUPAC name of [(1R,3S,4R,6R)-3-benzoyloxy-5-[tert-butyl(diphenyl)silyl]oxy-2,4,6-tris(methoxymethoxy)cyclohexyl] benzoate (CID 10908843) is [(1R,3S,4R,6R)-3-benzoyloxy-5-[tert-butyl(diphenyl)silyl]oxy-2,4,6-tris(methoxymethoxy)cyclohexyl] benzoate.
What is the SMILES notation for [(1R,3S,4R,6R)-3-benzoyloxy-5-[tert-butyl(diphenyl)silyl]oxy-2,4,6-tris(methoxymethoxy)cyclohexyl] benzoate?
The canonical SMILES for [(1R,3S,4R,6R)-3-benzoyloxy-5-[tert-butyl(diphenyl)silyl]oxy-2,4,6-tris(methoxymethoxy)cyclohexyl] benzoate is COCOC1C(OC(=O)c2ccccc2)[C@@H](OCOC)C(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](OCOC)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(1R,3S,4R,6R)-3-benzoyloxy-5-[tert-butyl(diphenyl)silyl]oxy-2,4,6-tris(methoxymethoxy)cyclohexyl] benzoate?
The InChIKey is ACBZVMLDYMCKAL-LOKDTKEHSA-N. The full InChI is InChI=1S/C42H50O11Si/c1-42(2,3)54(32-23-15-9-16-24-32,33-25-17-10-18-26-33)53-39-35(49-28-46-5)37(51-40(43)30-19-11-7-12-20-30)34(48-27-45-4)38(36(39)50-29-47-6)52-41(44)31-21-13-8-14-22-31/h7-26,34-39H,27-29H2,1-6H3/t34?,35-,36-,37+,38?,39?/m1/s1.
What are the key properties of [(1R,3S,4R,6R)-3-benzoyloxy-5-[tert-butyl(diphenyl)silyl]oxy-2,4,6-tris(methoxymethoxy)cyclohexyl] benzoate?
[(1R,3S,4R,6R)-3-benzoyloxy-5-[tert-butyl(diphenyl)silyl]oxy-2,4,6-tris(methoxymethoxy)cyclohexyl] benzoate has a molecular weight of 758.94 g/mol, XLogP of 5.36, 17 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,4R,6R)-3-benzoyloxy-5-[tert-butyl(diphenyl)silyl]oxy-2,4,6-tris(methoxymethoxy)cyclohexyl] benzoate is sourced from PubChem (CID 10908843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).