methyl (1S,4R,5R,6S,7R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-11-oxo-3,8,10,12-tetraoxatricyclo[5.3.3.01,7]tridecane-2-carboxylate

C23H42O10Si2 — CID 100978958

IUPACmethyl (1S,4R,5R,6S,7R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-11-oxo-3,8,10,12-tetraoxatricyclo[5.3.3.01,7]tridecane-2-carboxylate
SMILESCOC(=O)C1O[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@]23COC(=O)[C@]12OCO3
InChIInChI=1S/C23H42O10Si2/c1-20(2,3)34(8,9)32-14-15(33-35(10,11)21(4,5)6)22-12-28-19(26)23(22,30-13-29-22)16(18(25)27-7)31-17(14)24/h14-17,24H,12-13H2,1-11H3/t14-,15+,16?,17-,22-,23-/m1/s1
InChIKeyXYQFFIHXYSWRTO-UMDGQBMYSA-N
MW534.75 g/mol
LogP2.70
Rot. Bonds5

About methyl (1S,4R,5R,6S,7R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-11-oxo-3,8,10,12-tetraoxatricyclo[5.3.3.01,7]tridecane-2-carboxylate

methyl (1S,4R,5R,6S,7R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-11-oxo-3,8,10,12-tetraoxatricyclo[5.3.3.01,7]tridecane-2-carboxylate (PubChem CID 100978958) has the molecular formula C23H42O10Si2 and a molecular weight of 534.75 g/mol. Its IUPAC name is methyl (1S,4R,5R,6S,7R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-11-oxo-3,8,10,12-tetraoxatricyclo[5.3.3.01,7]tridecane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4R,5R,6S,7R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-11-oxo-3,8,10,12-tetraoxatricyclo[5.3.3.01,7]tridecane-2-carboxylate
PubChem CID100978958
Molecular FormulaC23H42O10Si2
Molecular Weight534.75 g/mol
Exact Mass534.23
IUPAC Namemethyl (1S,4R,5R,6S,7R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-11-oxo-3,8,10,12-tetraoxatricyclo[5.3.3.01,7]tridecane-2-carboxylate
SMILESCOC(=O)C1O[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@]23COC(=O)[C@]12OCO3
InChIInChI=1S/C23H42O10Si2/c1-20(2,3)34(8,9)32-14-15(33-35(10,11)21(4,5)6)22-12-28-19(26)23(22,30-13-29-22)16(18(25)27-7)31-17(14)24/h14-17,24H,12-13H2,1-11H3/t14-,15+,16?,17-,22-,23-/m1/s1
InChIKeyXYQFFIHXYSWRTO-UMDGQBMYSA-N
XLogP2.70
TPSA118.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.75
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl (1S,4R,5R,6S,7R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-11-oxo-3,8,10,12-tetraoxatricyclo[5.3.3.01,7]tridecane-2-carboxylate with MolForge

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Related Compounds

methyl (1S,2R,4R,5R,6S,7R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-11-oxo-3,8,10,12-tetraoxatricyclo[5.3.3.01,7]tridecane-2-carboxylate
CID 134999130
dimethyl (3aS,4R,5R,7S,8R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,2-dimethyl-8a-[tri(propan-2-yl)silyloxymethyl]-4,5,7,8-tetrahydro-3aH-[1,3]dioxolo[4,5-d]oxepine-7,8-dicarboxylate
CID 10919207
(2S,3S,4S,5R,8S)-3-[tert-butyl(dimethyl)silyl]oxy-8-decyl-4-hydroxy-2-methoxy-1,7-dioxaspiro[4.4]nonan-6-one
CID 11005013
(3aS,6R,6aS)-6-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one
CID 57408326
methyl (1S,4R,5R,6R,7S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxy-11-oxo-4-prop-2-enyl-3,8,10,12-tetraoxatricyclo[5.3.3.01,7]tridecane-2-carboxylate
CID 100978955
methyl (1R,4S,5S,6S,7R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxy-11-oxo-4-prop-2-enyl-3,8,10,12-tetraoxatricyclo[5.3.3.01,7]tridecane-2-carboxylate
CID 100978956
methyl (1R,4S,5S,6R,7S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-11-oxo-3,8,10,12-tetraoxatricyclo[5.3.3.01,7]tridecane-2-carboxylate
CID 100978957
(3aS,6R,6aS)-6-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one
CID 101362832
(3aS,6S,6aS)-6-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one
CID 101362833
(3aR,6R,6aR)-6-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one
CID 101743694

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4R,5R,6S,7R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-11-oxo-3,8,10,12-tetraoxatricyclo[5.3.3.01,7]tridecane-2-carboxylate?
The IUPAC name of methyl (1S,4R,5R,6S,7R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-11-oxo-3,8,10,12-tetraoxatricyclo[5.3.3.01,7]tridecane-2-carboxylate (CID 100978958) is methyl (1S,4R,5R,6S,7R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-11-oxo-3,8,10,12-tetraoxatricyclo[5.3.3.01,7]tridecane-2-carboxylate.
What is the SMILES notation for methyl (1S,4R,5R,6S,7R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-11-oxo-3,8,10,12-tetraoxatricyclo[5.3.3.01,7]tridecane-2-carboxylate?
The canonical SMILES for methyl (1S,4R,5R,6S,7R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-11-oxo-3,8,10,12-tetraoxatricyclo[5.3.3.01,7]tridecane-2-carboxylate is COC(=O)C1O[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@]23COC(=O)[C@]12OCO3.
What is the InChIKey of methyl (1S,4R,5R,6S,7R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-11-oxo-3,8,10,12-tetraoxatricyclo[5.3.3.01,7]tridecane-2-carboxylate?
The InChIKey is XYQFFIHXYSWRTO-UMDGQBMYSA-N. The full InChI is InChI=1S/C23H42O10Si2/c1-20(2,3)34(8,9)32-14-15(33-35(10,11)21(4,5)6)22-12-28-19(26)23(22,30-13-29-22)16(18(25)27-7)31-17(14)24/h14-17,24H,12-13H2,1-11H3/t14-,15+,16?,17-,22-,23-/m1/s1.
What are the key properties of methyl (1S,4R,5R,6S,7R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-11-oxo-3,8,10,12-tetraoxatricyclo[5.3.3.01,7]tridecane-2-carboxylate?
methyl (1S,4R,5R,6S,7R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-11-oxo-3,8,10,12-tetraoxatricyclo[5.3.3.01,7]tridecane-2-carboxylate has a molecular weight of 534.75 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4R,5R,6S,7R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-11-oxo-3,8,10,12-tetraoxatricyclo[5.3.3.01,7]tridecane-2-carboxylate is sourced from PubChem (CID 100978958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).