methyl 2-[(1S,3R,8S,10R,12S,13R,14R)-6,6-ditert-butyl-13,14-dihydroxy-13-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]acetate

C21H38O8Si — CID 102385085

IUPACmethyl 2-[(1S,3R,8S,10R,12S,13R,14R)-6,6-ditert-butyl-13,14-dihydroxy-13-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]acetate
SMILESCOC(=O)C[C@@H]1O[C@@H]2C[C@@H]3O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]3O[C@H]2[C@@H](O)[C@@]1(C)O
InChIInChI=1S/C21H38O8Si/c1-19(2,3)30(20(4,5)6)26-11-14-12(29-30)9-13-17(28-14)18(23)21(7,24)15(27-13)10-16(22)25-8/h12-15,17-18,23-24H,9-11H2,1-8H3/t12-,13+,14+,15-,17+,18+,21-/m0/s1
InChIKeyWEKNKOBRCYLCLJ-NTMXHQGVSA-N
MW446.61 g/mol
LogP2.04
Rot. Bonds2

About methyl 2-[(1S,3R,8S,10R,12S,13R,14R)-6,6-ditert-butyl-13,14-dihydroxy-13-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]acetate

methyl 2-[(1S,3R,8S,10R,12S,13R,14R)-6,6-ditert-butyl-13,14-dihydroxy-13-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]acetate (PubChem CID 102385085) has the molecular formula C21H38O8Si and a molecular weight of 446.61 g/mol. Its IUPAC name is methyl 2-[(1S,3R,8S,10R,12S,13R,14R)-6,6-ditert-butyl-13,14-dihydroxy-13-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,3R,8S,10R,12S,13R,14R)-6,6-ditert-butyl-13,14-dihydroxy-13-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]acetate
PubChem CID102385085
Molecular FormulaC21H38O8Si
Molecular Weight446.61 g/mol
Exact Mass446.23
IUPAC Namemethyl 2-[(1S,3R,8S,10R,12S,13R,14R)-6,6-ditert-butyl-13,14-dihydroxy-13-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]acetate
SMILESCOC(=O)C[C@@H]1O[C@@H]2C[C@@H]3O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]3O[C@H]2[C@@H](O)[C@@]1(C)O
InChIInChI=1S/C21H38O8Si/c1-19(2,3)30(20(4,5)6)26-11-14-12(29-30)9-13-17(28-14)18(23)21(7,24)15(27-13)10-16(22)25-8/h12-15,17-18,23-24H,9-11H2,1-8H3/t12-,13+,14+,15-,17+,18+,21-/m0/s1
InChIKeyWEKNKOBRCYLCLJ-NTMXHQGVSA-N
XLogP2.04
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.61
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[(1S,3R,8S,10R,12S,13R,14R)-6,6-ditert-butyl-13,14-dihydroxy-13-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]acetate with MolForge

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Related Compounds

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(1R,4R,5S,6R,7S)-9,9-ditert-butyl-6-hydroxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylic acid
CID 69084506
ethyl (1R,3S,4R,5S,6R,7S)-9,9-ditert-butyl-6-hydroxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylate
CID 86635752
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
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ethyl (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
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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,3R,8S,10R,12S,13R,14R)-6,6-ditert-butyl-13,14-dihydroxy-13-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]acetate?
The IUPAC name of methyl 2-[(1S,3R,8S,10R,12S,13R,14R)-6,6-ditert-butyl-13,14-dihydroxy-13-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]acetate (CID 102385085) is methyl 2-[(1S,3R,8S,10R,12S,13R,14R)-6,6-ditert-butyl-13,14-dihydroxy-13-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]acetate.
What is the SMILES notation for methyl 2-[(1S,3R,8S,10R,12S,13R,14R)-6,6-ditert-butyl-13,14-dihydroxy-13-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]acetate?
The canonical SMILES for methyl 2-[(1S,3R,8S,10R,12S,13R,14R)-6,6-ditert-butyl-13,14-dihydroxy-13-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]acetate is COC(=O)C[C@@H]1O[C@@H]2C[C@@H]3O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]3O[C@H]2[C@@H](O)[C@@]1(C)O.
What is the InChIKey of methyl 2-[(1S,3R,8S,10R,12S,13R,14R)-6,6-ditert-butyl-13,14-dihydroxy-13-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]acetate?
The InChIKey is WEKNKOBRCYLCLJ-NTMXHQGVSA-N. The full InChI is InChI=1S/C21H38O8Si/c1-19(2,3)30(20(4,5)6)26-11-14-12(29-30)9-13-17(28-14)18(23)21(7,24)15(27-13)10-16(22)25-8/h12-15,17-18,23-24H,9-11H2,1-8H3/t12-,13+,14+,15-,17+,18+,21-/m0/s1.
What are the key properties of methyl 2-[(1S,3R,8S,10R,12S,13R,14R)-6,6-ditert-butyl-13,14-dihydroxy-13-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]acetate?
methyl 2-[(1S,3R,8S,10R,12S,13R,14R)-6,6-ditert-butyl-13,14-dihydroxy-13-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]acetate has a molecular weight of 446.61 g/mol, XLogP of 2.04, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,3R,8S,10R,12S,13R,14R)-6,6-ditert-butyl-13,14-dihydroxy-13-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]acetate is sourced from PubChem (CID 102385085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).