methyl (1R,3S,4R,5S,6R,7R)-9,9-ditert-butyl-6-hydroxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylate

C17H30O6Si — CID 90787308

IUPACmethyl (1R,3S,4R,5S,6R,7R)-9,9-ditert-butyl-6-hydroxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylate
SMILESCOC(=O)[C@H]1[C@H]2O[C@@H]3CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]3[C@H](O)[C@@H]21
InChIInChI=1S/C17H30O6Si/c1-16(2,3)24(17(4,5)6)21-8-9-13(23-24)12(18)10-11(14(10)22-9)15(19)20-7/h9-14,18H,8H2,1-7H3/t9-,10+,11-,12-,13+,14+/m1/s1
InChIKeyXNKXAFIZJHBNSF-FDFVQJQPSA-N
MW358.51 g/mol
LogP1.99
Rot. Bonds1

About methyl (1R,3S,4R,5S,6R,7R)-9,9-ditert-butyl-6-hydroxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylate

methyl (1R,3S,4R,5S,6R,7R)-9,9-ditert-butyl-6-hydroxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylate (PubChem CID 90787308) has the molecular formula C17H30O6Si and a molecular weight of 358.51 g/mol. Its IUPAC name is methyl (1R,3S,4R,5S,6R,7R)-9,9-ditert-butyl-6-hydroxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3S,4R,5S,6R,7R)-9,9-ditert-butyl-6-hydroxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylate
PubChem CID90787308
Molecular FormulaC17H30O6Si
Molecular Weight358.51 g/mol
Exact Mass358.18
IUPAC Namemethyl (1R,3S,4R,5S,6R,7R)-9,9-ditert-butyl-6-hydroxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylate
SMILESCOC(=O)[C@H]1[C@H]2O[C@@H]3CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]3[C@H](O)[C@@H]21
InChIInChI=1S/C17H30O6Si/c1-16(2,3)24(17(4,5)6)21-8-9-13(23-24)12(18)10-11(14(10)22-9)15(19)20-7/h9-14,18H,8H2,1-7H3/t9-,10+,11-,12-,13+,14+/m1/s1
InChIKeyXNKXAFIZJHBNSF-FDFVQJQPSA-N
XLogP1.99
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1R,3S,4R,5S,6R,7R)-9,9-ditert-butyl-6-hydroxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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CID 393112
(1R,2R,4R,5S,6R)-5-[ditert-butyl(fluoro)silyl]oxy-4-(hydroxymethyl)-3,7-dioxatricyclo[4.3.0.02,9]nonan-8-one
CID 101242534
(1S,2R,6R,7R,9R)-12,12-ditert-butyl-3,8,11,13-tetraoxa-12-silatetracyclo[7.4.0.02,6.05,7]tridecan-4-one
CID 101242532
(1R,3S,5R,7R,18S)-7-[tert-butyl(dimethyl)silyl]oxy-13-[(1R)-1,2-dihydroxyethyl]-3-methoxy-18-methyl-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one
CID 134841387
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CID 11382416
(1R,3S,4S,8R,10S,12R)-4-hydroxy-1-methyl-12-pentyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-6-one
CID 101411304
methyl (1R,3S,4S,5R,6R,7R)-9,9-ditert-butyl-6-hydroxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylate
CID 57954308
methyl (1R,3S,4S,5R,6R,7S)-6-hydroxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate
CID 57954310
ethyl (1S,3R,4S,5R,6R,7S)-4,5-dihydroxy-3-(hydroxymethyl)-2-oxabicyclo[4.1.0]heptane-7-carboxylate
CID 57954313
methyl (1R,2S,3S,4S,6R,7S)-9,9-ditert-butyl-6-(hydroxymethyl)-5,8,10-trioxa-9-silatricyclo[5.3.0.02,4]decane-3-carboxylate
CID 57954314
ethyl (1R,3S,4S,5R,6R,7S)-9,9-ditert-butyl-6-hydroxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylate
CID 57954316

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3S,4R,5S,6R,7R)-9,9-ditert-butyl-6-hydroxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylate?
The IUPAC name of methyl (1R,3S,4R,5S,6R,7R)-9,9-ditert-butyl-6-hydroxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylate (CID 90787308) is methyl (1R,3S,4R,5S,6R,7R)-9,9-ditert-butyl-6-hydroxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylate.
What is the SMILES notation for methyl (1R,3S,4R,5S,6R,7R)-9,9-ditert-butyl-6-hydroxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylate?
The canonical SMILES for methyl (1R,3S,4R,5S,6R,7R)-9,9-ditert-butyl-6-hydroxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylate is COC(=O)[C@H]1[C@H]2O[C@@H]3CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]3[C@H](O)[C@@H]21.
What is the InChIKey of methyl (1R,3S,4R,5S,6R,7R)-9,9-ditert-butyl-6-hydroxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylate?
The InChIKey is XNKXAFIZJHBNSF-FDFVQJQPSA-N. The full InChI is InChI=1S/C17H30O6Si/c1-16(2,3)24(17(4,5)6)21-8-9-13(23-24)12(18)10-11(14(10)22-9)15(19)20-7/h9-14,18H,8H2,1-7H3/t9-,10+,11-,12-,13+,14+/m1/s1.
What are the key properties of methyl (1R,3S,4R,5S,6R,7R)-9,9-ditert-butyl-6-hydroxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylate?
methyl (1R,3S,4R,5S,6R,7R)-9,9-ditert-butyl-6-hydroxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylate has a molecular weight of 358.51 g/mol, XLogP of 1.99, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3S,4R,5S,6R,7R)-9,9-ditert-butyl-6-hydroxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylate is sourced from PubChem (CID 90787308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).