ditert-butyl (5R,6R,7R)-7-acetyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-1-[2-(methoxymethoxy)ethyl]-6-phenylmethoxy-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylate

C49H70O13Si2 — CID 134859843

IUPACditert-butyl (5R,6R,7R)-7-acetyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-1-[2-(methoxymethoxy)ethyl]-6-phenylmethoxy-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylate
SMILESCOCOCCC12OC(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C(O[Si](C)(C)C)(C(=O)OC(C)(C)C)[C@](C(=O)OC(C)(C)C)(O1)[C@H](OCc1ccccc1)[C@@]2(O)C(C)=O
InChIInChI=1S/C49H70O13Si2/c1-35(50)47(53)40(56-32-36-24-18-15-19-25-36)49(42(52)60-44(5,6)7)48(62-63(12,13)14,41(51)59-43(2,3)4)39(58-46(47,61-49)30-31-55-34-54-11)33-57-64(45(8,9)10,37-26-20-16-21-27-37)38-28-22-17-23-29-38/h15-29,39-40,53H,30-34H2,1-14H3/t39?,40-,46?,47+,48?,49+/m1/s1
InChIKeyBMZJLIMJMVLCOO-LBRWNXLTSA-N
MW923.26 g/mol
LogP6.62
Rot. Bonds18

About ditert-butyl (5R,6R,7R)-7-acetyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-1-[2-(methoxymethoxy)ethyl]-6-phenylmethoxy-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylate

ditert-butyl (5R,6R,7R)-7-acetyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-1-[2-(methoxymethoxy)ethyl]-6-phenylmethoxy-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylate (PubChem CID 134859843) has the molecular formula C49H70O13Si2 and a molecular weight of 923.26 g/mol. Its IUPAC name is ditert-butyl (5R,6R,7R)-7-acetyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-1-[2-(methoxymethoxy)ethyl]-6-phenylmethoxy-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (5R,6R,7R)-7-acetyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-1-[2-(methoxymethoxy)ethyl]-6-phenylmethoxy-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylate
PubChem CID134859843
Molecular FormulaC49H70O13Si2
Molecular Weight923.26 g/mol
Exact Mass922.44
IUPAC Nameditert-butyl (5R,6R,7R)-7-acetyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-1-[2-(methoxymethoxy)ethyl]-6-phenylmethoxy-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylate
SMILESCOCOCCC12OC(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C(O[Si](C)(C)C)(C(=O)OC(C)(C)C)[C@](C(=O)OC(C)(C)C)(O1)[C@H](OCc1ccccc1)[C@@]2(O)C(C)=O
InChIInChI=1S/C49H70O13Si2/c1-35(50)47(53)40(56-32-36-24-18-15-19-25-36)49(42(52)60-44(5,6)7)48(62-63(12,13)14,41(51)59-43(2,3)4)39(58-46(47,61-49)30-31-55-34-54-11)33-57-64(45(8,9)10,37-26-20-16-21-27-37)38-28-22-17-23-29-38/h15-29,39-40,53H,30-34H2,1-14H3/t39?,40-,46?,47+,48?,49+/m1/s1
InChIKeyBMZJLIMJMVLCOO-LBRWNXLTSA-N
XLogP6.62
TPSA154.51 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500923.26
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

(6R,7R)-1-((4S,5R)-4-Acetoxy-5-methyl-3-methylene-6-phenyl-hexyl)-4,7-dihydroxy-6-(11-phenyl-undecanoyloxy)-2,8-dioxa-bicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 44352923
(6S,7R)-1-((R)-4-Acetoxy-5-methyl-3-methylene-6-phenyl-hexyl)-6-((E)-(4S,6S)-4,6-dimethyl-oct-2-enoyloxy)-4,7-dihydroxy-2,8-dioxa-bicyclo[3.2.1]octane-3,4,5-tricarboxylic acid 3-benzyl ester
CID 44355861
(1S,3S,4S,5R,6R,7R)-1-((4S,5R)-4-Acetoxy-5-methyl-3-methylene-6-phenyl-hexyl)-4,7-dihydroxy-6-(7-phenyl-heptanoyloxy)-2,8-dioxa-bicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 460622
(1S,3S,4S,5R,6R,7R)-1-((4S,5R)-4-Acetoxy-5-methyl-3-methylene-6-phenyl-hexyl)-6-benzoyloxy-4,7-dihydroxy-2,8-dioxa-bicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 460626
(1S,3S,4S,5R,6R,7R)-1-((4S,5R)-4-Benzoyloxy-5-methyl-3-methylene-6-phenyl-hexyl)-4,6,7-trihydroxy-2,8-dioxa-bicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 44323969
(1S,3S,4S,5R,6R,7R)-1-((4S,5R)-4-Benzyloxy-5-methyl-3-methylene-6-phenyl-hexyl)-4,6,7-trihydroxy-2,8-dioxa-bicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 44323826
(6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-3-(3-methylbutoxycarbonyl)-5-phenylmethoxycarbonyl-2,8-dioxabicyclo[3.2.1]octane-4-carboxylic acid
CID 44303954
(6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-3-(3-methylbutoxycarbonyl)-4-phenylmethoxycarbonyl-2,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid
CID 44303955
tris(2-trimethylsilylethyl) (1S,3S,4S,5R,6R,7R)-4,6-dihydroxy-1-[(4S,5R)-4-hydroxy-5-methyl-3-methylidene-6-phenylhexyl]-7-(2-trimethylsilylethoxymethoxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate
CID 10463534
dimethyl (4S,5S)-4-[(1R)-1-[(4R,5R)-2,2-diethyl-5-[(5R,6R)-6-methyl-7-phenyl-5-phenylmethoxyheptanoyl]-1,3-dioxolan-4-yl]-2-ethoxy-2-oxo-1-trimethylsilyloxyethyl]-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
CID 10898138
(5R)-2,2-diethyl-5-[(R)-[(2S,3S,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]-trimethylsilyloxymethyl]-1,3-dioxolan-4-one
CID 11125275
(2S,6S,7R)-2-[[(2R,3R,4R,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-(methoxymethoxy)ethyl]-4,5-bis(phenylmethoxy)oxan-2-yl]methyl]-6-phenylmethoxy-7-(phenylmethoxymethyl)oxepan-3-one
CID 11228303

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (5R,6R,7R)-7-acetyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-1-[2-(methoxymethoxy)ethyl]-6-phenylmethoxy-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylate?
The IUPAC name of ditert-butyl (5R,6R,7R)-7-acetyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-1-[2-(methoxymethoxy)ethyl]-6-phenylmethoxy-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylate (CID 134859843) is ditert-butyl (5R,6R,7R)-7-acetyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-1-[2-(methoxymethoxy)ethyl]-6-phenylmethoxy-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylate.
What is the SMILES notation for ditert-butyl (5R,6R,7R)-7-acetyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-1-[2-(methoxymethoxy)ethyl]-6-phenylmethoxy-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylate?
The canonical SMILES for ditert-butyl (5R,6R,7R)-7-acetyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-1-[2-(methoxymethoxy)ethyl]-6-phenylmethoxy-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylate is COCOCCC12OC(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C(O[Si](C)(C)C)(C(=O)OC(C)(C)C)[C@](C(=O)OC(C)(C)C)(O1)[C@H](OCc1ccccc1)[C@@]2(O)C(C)=O.
What is the InChIKey of ditert-butyl (5R,6R,7R)-7-acetyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-1-[2-(methoxymethoxy)ethyl]-6-phenylmethoxy-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylate?
The InChIKey is BMZJLIMJMVLCOO-LBRWNXLTSA-N. The full InChI is InChI=1S/C49H70O13Si2/c1-35(50)47(53)40(56-32-36-24-18-15-19-25-36)49(42(52)60-44(5,6)7)48(62-63(12,13)14,41(51)59-43(2,3)4)39(58-46(47,61-49)30-31-55-34-54-11)33-57-64(45(8,9)10,37-26-20-16-21-27-37)38-28-22-17-23-29-38/h15-29,39-40,53H,30-34H2,1-14H3/t39?,40-,46?,47+,48?,49+/m1/s1.
What are the key properties of ditert-butyl (5R,6R,7R)-7-acetyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-1-[2-(methoxymethoxy)ethyl]-6-phenylmethoxy-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylate?
ditert-butyl (5R,6R,7R)-7-acetyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-1-[2-(methoxymethoxy)ethyl]-6-phenylmethoxy-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylate has a molecular weight of 923.26 g/mol, XLogP of 6.62, 18 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (5R,6R,7R)-7-acetyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-1-[2-(methoxymethoxy)ethyl]-6-phenylmethoxy-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylate is sourced from PubChem (CID 134859843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).