methyl (1S,5R,6S,7S,8S,9S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4-oxo-3,10-dioxatricyclo[5.2.1.01,5]decane-6-carboxylate

C22H40O7Si2 — CID 100978935

IUPACmethyl (1S,5R,6S,7S,8S,9S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4-oxo-3,10-dioxatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2O[C@@]3(COC(=O)[C@H]13)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H40O7Si2/c1-20(2,3)30(8,9)28-16-15-13(18(23)25-7)14-19(24)26-12-22(14,27-15)17(16)29-31(10,11)21(4,5)6/h13-17H,12H2,1-11H3/t13-,14-,15-,16-,17-,22+/m0/s1
InChIKeyQOLLZMUCHXXTIN-ZWBPQZFFSA-N
MW472.73 g/mol
LogP3.88
Rot. Bonds5

About methyl (1S,5R,6S,7S,8S,9S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4-oxo-3,10-dioxatricyclo[5.2.1.01,5]decane-6-carboxylate

methyl (1S,5R,6S,7S,8S,9S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4-oxo-3,10-dioxatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 100978935) has the molecular formula C22H40O7Si2 and a molecular weight of 472.73 g/mol. Its IUPAC name is methyl (1S,5R,6S,7S,8S,9S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4-oxo-3,10-dioxatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5R,6S,7S,8S,9S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4-oxo-3,10-dioxatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID100978935
Molecular FormulaC22H40O7Si2
Molecular Weight472.73 g/mol
Exact Mass472.23
IUPAC Namemethyl (1S,5R,6S,7S,8S,9S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4-oxo-3,10-dioxatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2O[C@@]3(COC(=O)[C@H]13)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H40O7Si2/c1-20(2,3)30(8,9)28-16-15-13(18(23)25-7)14-19(24)26-12-22(14,27-15)17(16)29-31(10,11)21(4,5)6/h13-17H,12H2,1-11H3/t13-,14-,15-,16-,17-,22+/m0/s1
InChIKeyQOLLZMUCHXXTIN-ZWBPQZFFSA-N
XLogP3.88
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.73
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (1S,5R,6S,7S,8S,9S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4-oxo-3,10-dioxatricyclo[5.2.1.01,5]decane-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,5R,6S,7S,8S,9S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4-oxo-3,10-dioxatricyclo[5.2.1.01,5]decane-6-carboxylate?
The IUPAC name of methyl (1S,5R,6S,7S,8S,9S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4-oxo-3,10-dioxatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 100978935) is methyl (1S,5R,6S,7S,8S,9S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4-oxo-3,10-dioxatricyclo[5.2.1.01,5]decane-6-carboxylate.
What is the SMILES notation for methyl (1S,5R,6S,7S,8S,9S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4-oxo-3,10-dioxatricyclo[5.2.1.01,5]decane-6-carboxylate?
The canonical SMILES for methyl (1S,5R,6S,7S,8S,9S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4-oxo-3,10-dioxatricyclo[5.2.1.01,5]decane-6-carboxylate is COC(=O)[C@@H]1[C@@H]2O[C@@]3(COC(=O)[C@H]13)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (1S,5R,6S,7S,8S,9S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4-oxo-3,10-dioxatricyclo[5.2.1.01,5]decane-6-carboxylate?
The InChIKey is QOLLZMUCHXXTIN-ZWBPQZFFSA-N. The full InChI is InChI=1S/C22H40O7Si2/c1-20(2,3)30(8,9)28-16-15-13(18(23)25-7)14-19(24)26-12-22(14,27-15)17(16)29-31(10,11)21(4,5)6/h13-17H,12H2,1-11H3/t13-,14-,15-,16-,17-,22+/m0/s1.
What are the key properties of methyl (1S,5R,6S,7S,8S,9S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4-oxo-3,10-dioxatricyclo[5.2.1.01,5]decane-6-carboxylate?
methyl (1S,5R,6S,7S,8S,9S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4-oxo-3,10-dioxatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 472.73 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5R,6S,7S,8S,9S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4-oxo-3,10-dioxatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 100978935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).