methyl 2-[(1S,2S)-2-trimethylsilyloxycycloheptyl]oxycyclohexene-1-carboxylate

C18H32O4Si — CID 14924820

IUPACmethyl 2-[(1S,2S)-2-trimethylsilyloxycycloheptyl]oxycyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(O[C@H]2CCCCC[C@@H]2O[Si](C)(C)C)CCCC1
InChIInChI=1S/C18H32O4Si/c1-20-18(19)14-10-8-9-11-15(14)21-16-12-6-5-7-13-17(16)22-23(2,3)4/h16-17H,5-13H2,1-4H3/t16-,17-/m0/s1
InChIKeyCXKVRGHQCINCAN-IRXDYDNUSA-N
MW340.54 g/mol
LogP4.56
Rot. Bonds5

About methyl 2-[(1S,2S)-2-trimethylsilyloxycycloheptyl]oxycyclohexene-1-carboxylate

methyl 2-[(1S,2S)-2-trimethylsilyloxycycloheptyl]oxycyclohexene-1-carboxylate (PubChem CID 14924820) has the molecular formula C18H32O4Si and a molecular weight of 340.54 g/mol. Its IUPAC name is methyl 2-[(1S,2S)-2-trimethylsilyloxycycloheptyl]oxycyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1S,2S)-2-trimethylsilyloxycycloheptyl]oxycyclohexene-1-carboxylate
PubChem CID14924820
Molecular FormulaC18H32O4Si
Molecular Weight340.54 g/mol
Exact Mass340.21
IUPAC Namemethyl 2-[(1S,2S)-2-trimethylsilyloxycycloheptyl]oxycyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(O[C@H]2CCCCC[C@@H]2O[Si](C)(C)C)CCCC1
InChIInChI=1S/C18H32O4Si/c1-20-18(19)14-10-8-9-11-15(14)21-16-12-6-5-7-13-17(16)22-23(2,3)4/h16-17H,5-13H2,1-4H3/t16-,17-/m0/s1
InChIKeyCXKVRGHQCINCAN-IRXDYDNUSA-N
XLogP4.56
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.54
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,2S)-2-trimethylsilyloxycycloheptyl]oxycyclohexene-1-carboxylate?
The IUPAC name of methyl 2-[(1S,2S)-2-trimethylsilyloxycycloheptyl]oxycyclohexene-1-carboxylate (CID 14924820) is methyl 2-[(1S,2S)-2-trimethylsilyloxycycloheptyl]oxycyclohexene-1-carboxylate.
What is the SMILES notation for methyl 2-[(1S,2S)-2-trimethylsilyloxycycloheptyl]oxycyclohexene-1-carboxylate?
The canonical SMILES for methyl 2-[(1S,2S)-2-trimethylsilyloxycycloheptyl]oxycyclohexene-1-carboxylate is COC(=O)C1=C(O[C@H]2CCCCC[C@@H]2O[Si](C)(C)C)CCCC1.
What is the InChIKey of methyl 2-[(1S,2S)-2-trimethylsilyloxycycloheptyl]oxycyclohexene-1-carboxylate?
The InChIKey is CXKVRGHQCINCAN-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H32O4Si/c1-20-18(19)14-10-8-9-11-15(14)21-16-12-6-5-7-13-17(16)22-23(2,3)4/h16-17H,5-13H2,1-4H3/t16-,17-/m0/s1.
What are the key properties of methyl 2-[(1S,2S)-2-trimethylsilyloxycycloheptyl]oxycyclohexene-1-carboxylate?
methyl 2-[(1S,2S)-2-trimethylsilyloxycycloheptyl]oxycyclohexene-1-carboxylate has a molecular weight of 340.54 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,2S)-2-trimethylsilyloxycycloheptyl]oxycyclohexene-1-carboxylate is sourced from PubChem (CID 14924820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).