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

C18H32O6Si — CID 86635752

IUPACethyl (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
SMILESCCOC(=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/C18H32O6Si/c1-8-21-16(20)12-11-13(19)14-10(23-15(11)12)9-22-25(24-14,17(2,3)4)18(5,6)7/h10-15,19H,8-9H2,1-7H3/t10-,11+,12-,13-,14-,15+/m1/s1
InChIKeyMGFOGELFGPUQEE-FVUFVHQMSA-N
MW372.53 g/mol
LogP2.38
Rot. Bonds2

About 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

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 (PubChem CID 86635752) has the molecular formula C18H32O6Si and a molecular weight of 372.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID86635752
Molecular FormulaC18H32O6Si
Molecular Weight372.53 g/mol
Exact Mass372.20
IUPAC Nameethyl (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
SMILESCCOC(=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/C18H32O6Si/c1-8-21-16(20)12-11-13(19)14-10(23-15(11)12)9-22-25(24-14,17(2,3)4)18(5,6)7/h10-15,19H,8-9H2,1-7H3/t10-,11+,12-,13-,14-,15+/m1/s1
InChIKeyMGFOGELFGPUQEE-FVUFVHQMSA-N
XLogP2.38
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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CID 11382416
methyl 2-[(2S,3S,4S,6R)-6-[(2S)-2-hydroxy-2-[(1R,2R)-2-methylcyclopropyl]ethyl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=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 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?
The InChIKey is MGFOGELFGPUQEE-FVUFVHQMSA-N. The full InChI is InChI=1S/C18H32O6Si/c1-8-21-16(20)12-11-13(19)14-10(23-15(11)12)9-22-25(24-14,17(2,3)4)18(5,6)7/h10-15,19H,8-9H2,1-7H3/t10-,11+,12-,13-,14-,15+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 372.53 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 86635752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).