[3-[7-[tert-butyl(dimethyl)silyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-4,5,6-trimethyloxan-2-yl]methyl 7-[tert-butyl(dimethyl)silyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylate

C61H70O11Si2 — CID 58981484

IUPAC[3-[7-[tert-butyl(dimethyl)silyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-4,5,6-trimethyloxan-2-yl]methyl 7-[tert-butyl(dimethyl)silyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylate
SMILESCC1OC(COC(=O)c2cc3c(c(O[Si](C)(C)C(C)(C)C)c2)OC(c2ccccc2)(c2ccccc2)O3)C(OC(=O)c2cc3c(c(O[Si](C)(C)C(C)(C)C)c2)OC(c2ccccc2)(c2ccccc2)O3)C(C)C1C
InChIInChI=1S/C61H70O11Si2/c1-39-40(2)53(66-57(63)43-35-49-55(51(37-43)72-74(12,13)59(7,8)9)70-61(68-49,46-30-22-16-23-31-46)47-32-24-17-25-33-47)52(65-41(39)3)38-64-56(62)42-34-48-54(50(36-42)71-73(10,11)58(4,5)6)69-60(67-48,44-26-18-14-19-27-44)45-28-20-15-21-29-45/h14-37,39-41,52-53H,38H2,1-13H3
InChIKeyHFQAIADKSKCBDR-UHFFFAOYSA-N
MW1035.39 g/mol
LogP14.24
Rot. Bonds13

About [3-[7-[tert-butyl(dimethyl)silyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-4,5,6-trimethyloxan-2-yl]methyl 7-[tert-butyl(dimethyl)silyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylate

[3-[7-[tert-butyl(dimethyl)silyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-4,5,6-trimethyloxan-2-yl]methyl 7-[tert-butyl(dimethyl)silyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylate (PubChem CID 58981484) has the molecular formula C61H70O11Si2 and a molecular weight of 1035.39 g/mol. Its IUPAC name is [3-[7-[tert-butyl(dimethyl)silyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-4,5,6-trimethyloxan-2-yl]methyl 7-[tert-butyl(dimethyl)silyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[3-[7-[tert-butyl(dimethyl)silyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-4,5,6-trimethyloxan-2-yl]methyl 7-[tert-butyl(dimethyl)silyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylate
PubChem CID58981484
Molecular FormulaC61H70O11Si2
Molecular Weight1035.39 g/mol
Exact Mass1034.45
IUPAC Name[3-[7-[tert-butyl(dimethyl)silyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-4,5,6-trimethyloxan-2-yl]methyl 7-[tert-butyl(dimethyl)silyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylate
SMILESCC1OC(COC(=O)c2cc3c(c(O[Si](C)(C)C(C)(C)C)c2)OC(c2ccccc2)(c2ccccc2)O3)C(OC(=O)c2cc3c(c(O[Si](C)(C)C(C)(C)C)c2)OC(c2ccccc2)(c2ccccc2)O3)C(C)C1C
InChIInChI=1S/C61H70O11Si2/c1-39-40(2)53(66-57(63)43-35-49-55(51(37-43)72-74(12,13)59(7,8)9)70-61(68-49,46-30-22-16-23-31-46)47-32-24-17-25-33-47)52(65-41(39)3)38-64-56(62)42-34-48-54(50(36-42)71-73(10,11)58(4,5)6)69-60(67-48,44-26-18-14-19-27-44)45-28-20-15-21-29-45/h14-37,39-41,52-53H,38H2,1-13H3
InChIKeyHFQAIADKSKCBDR-UHFFFAOYSA-N
XLogP14.24
TPSA117.21 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001035.39
LogP ≤ 514.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [3-[7-[tert-butyl(dimethyl)silyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-4,5,6-trimethyloxan-2-yl]methyl 7-[tert-butyl(dimethyl)silyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[(2,2-diphenyl-7-prop-2-enoxy-1,3-benzodioxole-5-carbonyl)oxy]oxan-2-yl]methyl 2,2-diphenyl-7-prop-2-enoxy-1,3-benzodioxole-5-carboxylate
CID 153284795
(3,6-dibenzoyloxy-4,5-dimethyloxan-2-yl)methyl benzoate
CID 160727114
[6-[[(2R,3R,4R,5S)-4,5-bis[[7-(2,2-diphenyl-7-phenylmethoxy-1,3-benzodioxole-5-carbonyl)oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy]-3-[7-(7-methyl-2,2-diphenyl-1,3-benzodioxole-5-carbonyl)oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxyoxolan-2-yl]methoxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl] 7-methyl-2,2-diphenyl-1,3-benzodioxole-5-carboxylate;[5-[2,3-dihydroxy-5-[[(2R,3R,4R,5R)-3,4,5-tris[[3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy]oxolan-2-yl]methoxycarbonyl]phenoxy]carbonyl-2,3-dihydroxyphenyl] 3,4,5-trihydroxybenzoate;7-(2,2-diphenyl-7-phenylmethoxy-1,3-benzodioxole-5-carbonyl)oxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylic acid;[(2R,3R,4R,5S)-3,4,5-tris[(7-hydroxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl)oxy]oxolan-2-yl]methyl 7-hydroxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylate
CID 164994980
ethyl 7-butoxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylate
CID 23516698
2,2-diphenyl-7-prop-2-enoxy-1,3-benzodioxole-5-carboxylic acid
CID 153284807
[(2S,3S,4S,5S)-3,5-dibenzoyloxy-4-chlorooxolan-2-yl]methyl benzoate
CID 69166994
[(2R,3R,4S,5R)-3,5-dibenzoyloxy-4-chlorooxolan-2-yl]methyl benzoate
CID 69166995
[(3R,4S,6S)-3,5-dibenzoyloxy-6-ethylsulfanyl-4-methyloxan-2-yl]methyl benzoate
CID 126497699
[(2R,3S,4S,5S)-2-(hydroxymethyl)-4,5-dimethyloxolan-3-yl] benzoate
CID 59911969
[4,5-dibenzoyloxy-3-methyl-6-[4,5,6-tribenzoyloxy-2-(benzoyloxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate
CID 118963626
[(2R,3R,4R,5S,6R)-4,5-dibenzoyloxy-3-fluoro-6-methyloxan-2-yl]methyl benzoate
CID 163770416
(3,4,5-tribenzoyloxyoxolan-2-yl)methyl benzoate
CID 11979358

Frequently Asked Questions

What is the IUPAC name of [3-[7-[tert-butyl(dimethyl)silyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-4,5,6-trimethyloxan-2-yl]methyl 7-[tert-butyl(dimethyl)silyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylate?
The IUPAC name of [3-[7-[tert-butyl(dimethyl)silyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-4,5,6-trimethyloxan-2-yl]methyl 7-[tert-butyl(dimethyl)silyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylate (CID 58981484) is [3-[7-[tert-butyl(dimethyl)silyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-4,5,6-trimethyloxan-2-yl]methyl 7-[tert-butyl(dimethyl)silyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [3-[7-[tert-butyl(dimethyl)silyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-4,5,6-trimethyloxan-2-yl]methyl 7-[tert-butyl(dimethyl)silyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [3-[7-[tert-butyl(dimethyl)silyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-4,5,6-trimethyloxan-2-yl]methyl 7-[tert-butyl(dimethyl)silyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylate is CC1OC(COC(=O)c2cc3c(c(O[Si](C)(C)C(C)(C)C)c2)OC(c2ccccc2)(c2ccccc2)O3)C(OC(=O)c2cc3c(c(O[Si](C)(C)C(C)(C)C)c2)OC(c2ccccc2)(c2ccccc2)O3)C(C)C1C.
What is the InChIKey of [3-[7-[tert-butyl(dimethyl)silyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-4,5,6-trimethyloxan-2-yl]methyl 7-[tert-butyl(dimethyl)silyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylate?
The InChIKey is HFQAIADKSKCBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H70O11Si2/c1-39-40(2)53(66-57(63)43-35-49-55(51(37-43)72-74(12,13)59(7,8)9)70-61(68-49,46-30-22-16-23-31-46)47-32-24-17-25-33-47)52(65-41(39)3)38-64-56(62)42-34-48-54(50(36-42)71-73(10,11)58(4,5)6)69-60(67-48,44-26-18-14-19-27-44)45-28-20-15-21-29-45/h14-37,39-41,52-53H,38H2,1-13H3.
What are the key properties of [3-[7-[tert-butyl(dimethyl)silyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-4,5,6-trimethyloxan-2-yl]methyl 7-[tert-butyl(dimethyl)silyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylate?
[3-[7-[tert-butyl(dimethyl)silyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-4,5,6-trimethyloxan-2-yl]methyl 7-[tert-butyl(dimethyl)silyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylate has a molecular weight of 1035.39 g/mol, XLogP of 14.24, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[7-[tert-butyl(dimethyl)silyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-4,5,6-trimethyloxan-2-yl]methyl 7-[tert-butyl(dimethyl)silyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 58981484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).