[(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (2S,5R)-5-[(2S)-6-methyl-2-trimethylsilyloxyhept-5-en-2-yl]-2-(trimethylsilyloxymethyl)oxolane-2-carboxylate

C35H60O5Si2 — CID 46704197

IUPAC[(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (2S,5R)-5-[(2S)-6-methyl-2-trimethylsilyloxyhept-5-en-2-yl]-2-(trimethylsilyloxymethyl)oxolane-2-carboxylate
SMILESCC(C)=CCC[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@](CO[Si](C)(C)C)(C(=O)O[C@H]2CCCC[C@@H]2C(C)(C)c2ccccc2)O1
InChIInChI=1S/C35H60O5Si2/c1-27(2)18-17-24-34(5,40-42(9,10)11)31-23-25-35(39-31,26-37-41(6,7)8)32(36)38-30-22-16-15-21-29(30)33(3,4)28-19-13-12-14-20-28/h12-14,18-20,29-31H,15-17,21-26H2,1-11H3/t29-,30-,31+,34-,35-/m0/s1
InChIKeyCCBYJWSRQQCFCZ-NDIZQQHTSA-N
MW617.03 g/mol
LogP9.19
Rot. Bonds13

About [(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (2S,5R)-5-[(2S)-6-methyl-2-trimethylsilyloxyhept-5-en-2-yl]-2-(trimethylsilyloxymethyl)oxolane-2-carboxylate

[(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (2S,5R)-5-[(2S)-6-methyl-2-trimethylsilyloxyhept-5-en-2-yl]-2-(trimethylsilyloxymethyl)oxolane-2-carboxylate (PubChem CID 46704197) has the molecular formula C35H60O5Si2 and a molecular weight of 617.03 g/mol. Its IUPAC name is [(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (2S,5R)-5-[(2S)-6-methyl-2-trimethylsilyloxyhept-5-en-2-yl]-2-(trimethylsilyloxymethyl)oxolane-2-carboxylate.

Molecular Properties

Compound Name[(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (2S,5R)-5-[(2S)-6-methyl-2-trimethylsilyloxyhept-5-en-2-yl]-2-(trimethylsilyloxymethyl)oxolane-2-carboxylate
PubChem CID46704197
Molecular FormulaC35H60O5Si2
Molecular Weight617.03 g/mol
Exact Mass616.40
IUPAC Name[(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (2S,5R)-5-[(2S)-6-methyl-2-trimethylsilyloxyhept-5-en-2-yl]-2-(trimethylsilyloxymethyl)oxolane-2-carboxylate
SMILESCC(C)=CCC[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@](CO[Si](C)(C)C)(C(=O)O[C@H]2CCCC[C@@H]2C(C)(C)c2ccccc2)O1
InChIInChI=1S/C35H60O5Si2/c1-27(2)18-17-24-34(5,40-42(9,10)11)31-23-25-35(39-31,26-37-41(6,7)8)32(36)38-30-22-16-15-21-29(30)33(3,4)28-19-13-12-14-20-28/h12-14,18-20,29-31H,15-17,21-26H2,1-11H3/t29-,30-,31+,34-,35-/m0/s1
InChIKeyCCBYJWSRQQCFCZ-NDIZQQHTSA-N
XLogP9.19
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.03
LogP ≤ 59.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (2S,5R)-5-[(2S)-6-methyl-2-trimethylsilyloxyhept-5-en-2-yl]-2-(trimethylsilyloxymethyl)oxolane-2-carboxylate?
The IUPAC name of [(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (2S,5R)-5-[(2S)-6-methyl-2-trimethylsilyloxyhept-5-en-2-yl]-2-(trimethylsilyloxymethyl)oxolane-2-carboxylate (CID 46704197) is [(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (2S,5R)-5-[(2S)-6-methyl-2-trimethylsilyloxyhept-5-en-2-yl]-2-(trimethylsilyloxymethyl)oxolane-2-carboxylate.
What is the SMILES notation for [(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (2S,5R)-5-[(2S)-6-methyl-2-trimethylsilyloxyhept-5-en-2-yl]-2-(trimethylsilyloxymethyl)oxolane-2-carboxylate?
The canonical SMILES for [(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (2S,5R)-5-[(2S)-6-methyl-2-trimethylsilyloxyhept-5-en-2-yl]-2-(trimethylsilyloxymethyl)oxolane-2-carboxylate is CC(C)=CCC[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@](CO[Si](C)(C)C)(C(=O)O[C@H]2CCCC[C@@H]2C(C)(C)c2ccccc2)O1.
What is the InChIKey of [(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (2S,5R)-5-[(2S)-6-methyl-2-trimethylsilyloxyhept-5-en-2-yl]-2-(trimethylsilyloxymethyl)oxolane-2-carboxylate?
The InChIKey is CCBYJWSRQQCFCZ-NDIZQQHTSA-N. The full InChI is InChI=1S/C35H60O5Si2/c1-27(2)18-17-24-34(5,40-42(9,10)11)31-23-25-35(39-31,26-37-41(6,7)8)32(36)38-30-22-16-15-21-29(30)33(3,4)28-19-13-12-14-20-28/h12-14,18-20,29-31H,15-17,21-26H2,1-11H3/t29-,30-,31+,34-,35-/m0/s1.
What are the key properties of [(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (2S,5R)-5-[(2S)-6-methyl-2-trimethylsilyloxyhept-5-en-2-yl]-2-(trimethylsilyloxymethyl)oxolane-2-carboxylate?
[(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (2S,5R)-5-[(2S)-6-methyl-2-trimethylsilyloxyhept-5-en-2-yl]-2-(trimethylsilyloxymethyl)oxolane-2-carboxylate has a molecular weight of 617.03 g/mol, XLogP of 9.19, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (2S,5R)-5-[(2S)-6-methyl-2-trimethylsilyloxyhept-5-en-2-yl]-2-(trimethylsilyloxymethyl)oxolane-2-carboxylate is sourced from PubChem (CID 46704197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).