ethyl (1R,2S,5R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-2,9,9-trimethyltricyclo[5.3.0.02,5]decane-5-carboxylate

C22H40O3Si — CID 11188183

IUPACethyl (1R,2S,5R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-2,9,9-trimethyltricyclo[5.3.0.02,5]decane-5-carboxylate
SMILESCCOC(=O)[C@]12CC[C@@]1(C)[C@@H]1CC(C)(C)C[C@@H]1[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H40O3Si/c1-10-24-18(23)22-12-11-21(22,7)16-14-20(5,6)13-15(16)17(22)25-26(8,9)19(2,3)4/h15-17H,10-14H2,1-9H3/t15-,16+,17+,21-,22+/m0/s1
InChIKeyDHTILVFYBGBDCU-YGLRMMQHSA-N
MW380.65 g/mol
LogP5.79
Rot. Bonds4

About ethyl (1R,2S,5R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-2,9,9-trimethyltricyclo[5.3.0.02,5]decane-5-carboxylate

ethyl (1R,2S,5R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-2,9,9-trimethyltricyclo[5.3.0.02,5]decane-5-carboxylate (PubChem CID 11188183) has the molecular formula C22H40O3Si and a molecular weight of 380.65 g/mol. Its IUPAC name is ethyl (1R,2S,5R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-2,9,9-trimethyltricyclo[5.3.0.02,5]decane-5-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S,5R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-2,9,9-trimethyltricyclo[5.3.0.02,5]decane-5-carboxylate
PubChem CID11188183
Molecular FormulaC22H40O3Si
Molecular Weight380.65 g/mol
Exact Mass380.27
IUPAC Nameethyl (1R,2S,5R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-2,9,9-trimethyltricyclo[5.3.0.02,5]decane-5-carboxylate
SMILESCCOC(=O)[C@]12CC[C@@]1(C)[C@@H]1CC(C)(C)C[C@@H]1[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H40O3Si/c1-10-24-18(23)22-12-11-21(22,7)16-14-20(5,6)13-15(16)17(22)25-26(8,9)19(2,3)4/h15-17H,10-14H2,1-9H3/t15-,16+,17+,21-,22+/m0/s1
InChIKeyDHTILVFYBGBDCU-YGLRMMQHSA-N
XLogP5.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.65
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (1R,2S,5R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-2,9,9-trimethyltricyclo[5.3.0.02,5]decane-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2S,5R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-2,9,9-trimethyltricyclo[5.3.0.02,5]decane-5-carboxylate?
The IUPAC name of ethyl (1R,2S,5R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-2,9,9-trimethyltricyclo[5.3.0.02,5]decane-5-carboxylate (CID 11188183) is ethyl (1R,2S,5R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-2,9,9-trimethyltricyclo[5.3.0.02,5]decane-5-carboxylate.
What is the SMILES notation for ethyl (1R,2S,5R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-2,9,9-trimethyltricyclo[5.3.0.02,5]decane-5-carboxylate?
The canonical SMILES for ethyl (1R,2S,5R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-2,9,9-trimethyltricyclo[5.3.0.02,5]decane-5-carboxylate is CCOC(=O)[C@]12CC[C@@]1(C)[C@@H]1CC(C)(C)C[C@@H]1[C@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (1R,2S,5R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-2,9,9-trimethyltricyclo[5.3.0.02,5]decane-5-carboxylate?
The InChIKey is DHTILVFYBGBDCU-YGLRMMQHSA-N. The full InChI is InChI=1S/C22H40O3Si/c1-10-24-18(23)22-12-11-21(22,7)16-14-20(5,6)13-15(16)17(22)25-26(8,9)19(2,3)4/h15-17H,10-14H2,1-9H3/t15-,16+,17+,21-,22+/m0/s1.
What are the key properties of ethyl (1R,2S,5R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-2,9,9-trimethyltricyclo[5.3.0.02,5]decane-5-carboxylate?
ethyl (1R,2S,5R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-2,9,9-trimethyltricyclo[5.3.0.02,5]decane-5-carboxylate has a molecular weight of 380.65 g/mol, XLogP of 5.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2S,5R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-2,9,9-trimethyltricyclo[5.3.0.02,5]decane-5-carboxylate is sourced from PubChem (CID 11188183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).