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

C47H66O12Si2 — CID 11377974

IUPACditert-butyl (1S,3R,4R,5R,6S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[2-(methoxymethoxy)ethyl]-7-oxo-6-phenylmethoxy-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylate
SMILESCOCOCC[C@]12O[C@H](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)C2=O
InChIInChI=1S/C47H66O12Si2/c1-42(2,3)56-40(49)46(59-60(11,12)13)37(32-54-61(44(7,8)9,35-25-19-15-20-26-35)36-27-21-16-22-28-36)55-45(29-30-52-33-51-10)38(48)39(53-31-34-23-17-14-18-24-34)47(46,58-45)41(50)57-43(4,5)6/h14-28,37,39H,29-33H2,1-13H3/t37-,39-,45+,46+,47+/m1/s1
InChIKeyFLSDXHAFQTZXQJ-YBWHXWPDSA-N
MW879.21 g/mol
LogP6.87
Rot. Bonds17

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

ditert-butyl (1S,3R,4R,5R,6S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[2-(methoxymethoxy)ethyl]-7-oxo-6-phenylmethoxy-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylate (PubChem CID 11377974) has the molecular formula C47H66O12Si2 and a molecular weight of 879.21 g/mol. Its IUPAC name is ditert-butyl (1S,3R,4R,5R,6S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[2-(methoxymethoxy)ethyl]-7-oxo-6-phenylmethoxy-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (1S,3R,4R,5R,6S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[2-(methoxymethoxy)ethyl]-7-oxo-6-phenylmethoxy-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylate
PubChem CID11377974
Molecular FormulaC47H66O12Si2
Molecular Weight879.21 g/mol
Exact Mass878.41
IUPAC Nameditert-butyl (1S,3R,4R,5R,6S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[2-(methoxymethoxy)ethyl]-7-oxo-6-phenylmethoxy-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylate
SMILESCOCOCC[C@]12O[C@H](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)C2=O
InChIInChI=1S/C47H66O12Si2/c1-42(2,3)56-40(49)46(59-60(11,12)13)37(32-54-61(44(7,8)9,35-25-19-15-20-26-35)36-27-21-16-22-28-36)55-45(29-30-52-33-51-10)38(48)39(53-31-34-23-17-14-18-24-34)47(46,58-45)41(50)57-43(4,5)6/h14-28,37,39H,29-33H2,1-13H3/t37-,39-,45+,46+,47+/m1/s1
InChIKeyFLSDXHAFQTZXQJ-YBWHXWPDSA-N
XLogP6.87
TPSA134.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500879.21
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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

ditert-butyl (1S,3R,4S,5R)-7-acetyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[2-(methoxymethoxy)ethyl]-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]oct-6-ene-4,5-dicarboxylate
CID 101269822
tritert-butyl (1S,3S,4R,5R,6R,7R)-4-hydroxy-1-[2-(methoxymethoxy)ethyl]-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate
CID 11422771
tert-butyl (2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(hydroxymethyl)-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate
CID 11296899
ethyl (1S,3S,4S,5S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate
CID 101336180
[(3aS,6R,7R,7aR)-2,2-dimethyl-7-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-6-yl]methoxy-tert-butyl-diphenylsilane
CID 11261102
tert-butyl (2S,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(phenylmethoxymethyl)azetidine-1-carboxylate
CID 140904839
1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanone
CID 10886103
benzyl N-[(1S,5R,6R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(methoxymethoxy)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate
CID 11650480
(4S,4aS,8R,8aR)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6,6-tetramethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carboxylic acid
CID 122173438
(2S,3S,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-phenylmethoxyoxane-2,3,4-triol
CID 171125092
tert-butyl 4-(methoxymethoxy)-2-(phenylmethoxycarbonylamino)butanoate
CID 141053861
(5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-phenylmethoxypiperidin-2-one
CID 101261245

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (1S,3R,4R,5R,6S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[2-(methoxymethoxy)ethyl]-7-oxo-6-phenylmethoxy-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylate?
The IUPAC name of ditert-butyl (1S,3R,4R,5R,6S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[2-(methoxymethoxy)ethyl]-7-oxo-6-phenylmethoxy-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylate (CID 11377974) is ditert-butyl (1S,3R,4R,5R,6S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[2-(methoxymethoxy)ethyl]-7-oxo-6-phenylmethoxy-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylate.
What is the SMILES notation for ditert-butyl (1S,3R,4R,5R,6S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[2-(methoxymethoxy)ethyl]-7-oxo-6-phenylmethoxy-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylate?
The canonical SMILES for ditert-butyl (1S,3R,4R,5R,6S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[2-(methoxymethoxy)ethyl]-7-oxo-6-phenylmethoxy-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylate is COCOCC[C@]12O[C@H](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)C2=O.
What is the InChIKey of ditert-butyl (1S,3R,4R,5R,6S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[2-(methoxymethoxy)ethyl]-7-oxo-6-phenylmethoxy-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylate?
The InChIKey is FLSDXHAFQTZXQJ-YBWHXWPDSA-N. The full InChI is InChI=1S/C47H66O12Si2/c1-42(2,3)56-40(49)46(59-60(11,12)13)37(32-54-61(44(7,8)9,35-25-19-15-20-26-35)36-27-21-16-22-28-36)55-45(29-30-52-33-51-10)38(48)39(53-31-34-23-17-14-18-24-34)47(46,58-45)41(50)57-43(4,5)6/h14-28,37,39H,29-33H2,1-13H3/t37-,39-,45+,46+,47+/m1/s1.
What are the key properties of ditert-butyl (1S,3R,4R,5R,6S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[2-(methoxymethoxy)ethyl]-7-oxo-6-phenylmethoxy-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylate?
ditert-butyl (1S,3R,4R,5R,6S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[2-(methoxymethoxy)ethyl]-7-oxo-6-phenylmethoxy-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylate has a molecular weight of 879.21 g/mol, XLogP of 6.87, 17 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (1S,3R,4R,5R,6S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[2-(methoxymethoxy)ethyl]-7-oxo-6-phenylmethoxy-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylate is sourced from PubChem (CID 11377974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).