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

C39H56O12Si2 — CID 155932144

IUPAC5-O-ethyl 4-O-methyl (6R,7S)-6,7-diacetyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[2-(methoxymethoxy)ethyl]-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylate
SMILESCCOC(=O)C12OC(CCOCOC)(OC(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C1(O[Si](C)(C)C)C(=O)OC)[C@H](C(C)=O)[C@H]2C(C)=O
InChIInChI=1S/C39H56O12Si2/c1-12-47-35(43)39-33(28(3)41)32(27(2)40)37(50-39,23-24-46-26-44-7)49-31(38(39,34(42)45-8)51-52(9,10)11)25-48-53(36(4,5)6,29-19-15-13-16-20-29)30-21-17-14-18-22-30/h13-22,31-33H,12,23-26H2,1-11H3/t31?,32-,33-,37?,38?,39?/m1/s1
InChIKeyWCQURLMEOXWIKX-WCAXCCTLSA-N
MW773.04 g/mol
LogP4.17
Rot. Bonds17

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

5-O-ethyl 4-O-methyl (6R,7S)-6,7-diacetyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[2-(methoxymethoxy)ethyl]-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylate (PubChem CID 155932144) has the molecular formula C39H56O12Si2 and a molecular weight of 773.04 g/mol. Its IUPAC name is 5-O-ethyl 4-O-methyl (6R,7S)-6,7-diacetyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[2-(methoxymethoxy)ethyl]-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylate.

Molecular Properties

Compound Name5-O-ethyl 4-O-methyl (6R,7S)-6,7-diacetyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[2-(methoxymethoxy)ethyl]-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylate
PubChem CID155932144
Molecular FormulaC39H56O12Si2
Molecular Weight773.04 g/mol
Exact Mass772.33
IUPAC Name5-O-ethyl 4-O-methyl (6R,7S)-6,7-diacetyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[2-(methoxymethoxy)ethyl]-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylate
SMILESCCOC(=O)C12OC(CCOCOC)(OC(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C1(O[Si](C)(C)C)C(=O)OC)[C@H](C(C)=O)[C@H]2C(C)=O
InChIInChI=1S/C39H56O12Si2/c1-12-47-35(43)39-33(28(3)41)32(27(2)40)37(50-39,23-24-46-26-44-7)49-31(38(39,34(42)45-8)51-52(9,10)11)25-48-53(36(4,5)6,29-19-15-13-16-20-29)30-21-17-14-18-22-30/h13-22,31-33H,12,23-26H2,1-11H3/t31?,32-,33-,37?,38?,39?/m1/s1
InChIKeyWCQURLMEOXWIKX-WCAXCCTLSA-N
XLogP4.17
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.04
LogP ≤ 54.17
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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Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 4-O-methyl (6R,7S)-6,7-diacetyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[2-(methoxymethoxy)ethyl]-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylate?
The IUPAC name of 5-O-ethyl 4-O-methyl (6R,7S)-6,7-diacetyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[2-(methoxymethoxy)ethyl]-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylate (CID 155932144) is 5-O-ethyl 4-O-methyl (6R,7S)-6,7-diacetyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[2-(methoxymethoxy)ethyl]-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylate.
What is the SMILES notation for 5-O-ethyl 4-O-methyl (6R,7S)-6,7-diacetyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[2-(methoxymethoxy)ethyl]-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylate?
The canonical SMILES for 5-O-ethyl 4-O-methyl (6R,7S)-6,7-diacetyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[2-(methoxymethoxy)ethyl]-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylate is CCOC(=O)C12OC(CCOCOC)(OC(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C1(O[Si](C)(C)C)C(=O)OC)[C@H](C(C)=O)[C@H]2C(C)=O.
What is the InChIKey of 5-O-ethyl 4-O-methyl (6R,7S)-6,7-diacetyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[2-(methoxymethoxy)ethyl]-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylate?
The InChIKey is WCQURLMEOXWIKX-WCAXCCTLSA-N. The full InChI is InChI=1S/C39H56O12Si2/c1-12-47-35(43)39-33(28(3)41)32(27(2)40)37(50-39,23-24-46-26-44-7)49-31(38(39,34(42)45-8)51-52(9,10)11)25-48-53(36(4,5)6,29-19-15-13-16-20-29)30-21-17-14-18-22-30/h13-22,31-33H,12,23-26H2,1-11H3/t31?,32-,33-,37?,38?,39?/m1/s1.
What are the key properties of 5-O-ethyl 4-O-methyl (6R,7S)-6,7-diacetyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[2-(methoxymethoxy)ethyl]-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylate?
5-O-ethyl 4-O-methyl (6R,7S)-6,7-diacetyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[2-(methoxymethoxy)ethyl]-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylate has a molecular weight of 773.04 g/mol, XLogP of 4.17, 17 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 4-O-methyl (6R,7S)-6,7-diacetyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[2-(methoxymethoxy)ethyl]-4-trimethylsilyloxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylate is sourced from PubChem (CID 155932144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).