methyl 1-[2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclopentyl]ethyl]cyclohexa-2,5-diene-1-carboxylate

C22H38O3Si — CID 101178345

IUPACmethyl 1-[2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclopentyl]ethyl]cyclohexa-2,5-diene-1-carboxylate
SMILESCOC(=O)C1(CC[C@@]2(C)CCCC2O[Si](C)(C)C(C)(C)C)C=CCC=C1
InChIInChI=1S/C22H38O3Si/c1-20(2,3)26(6,7)25-18-12-11-13-21(18,4)16-17-22(19(23)24-5)14-9-8-10-15-22/h9-10,14-15,18H,8,11-13,16-17H2,1-7H3/t18?,21-/m1/s1
InChIKeyXXMPQDWGDOFTJD-BDPMCISCSA-N
MW378.63 g/mol
LogP6.02
Rot. Bonds6

About methyl 1-[2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclopentyl]ethyl]cyclohexa-2,5-diene-1-carboxylate

methyl 1-[2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclopentyl]ethyl]cyclohexa-2,5-diene-1-carboxylate (PubChem CID 101178345) has the molecular formula C22H38O3Si and a molecular weight of 378.63 g/mol. Its IUPAC name is methyl 1-[2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclopentyl]ethyl]cyclohexa-2,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclopentyl]ethyl]cyclohexa-2,5-diene-1-carboxylate
PubChem CID101178345
Molecular FormulaC22H38O3Si
Molecular Weight378.63 g/mol
Exact Mass378.26
IUPAC Namemethyl 1-[2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclopentyl]ethyl]cyclohexa-2,5-diene-1-carboxylate
SMILESCOC(=O)C1(CC[C@@]2(C)CCCC2O[Si](C)(C)C(C)(C)C)C=CCC=C1
InChIInChI=1S/C22H38O3Si/c1-20(2,3)26(6,7)25-18-12-11-13-21(18,4)16-17-22(19(23)24-5)14-9-8-10-15-22/h9-10,14-15,18H,8,11-13,16-17H2,1-7H3/t18?,21-/m1/s1
InChIKeyXXMPQDWGDOFTJD-BDPMCISCSA-N
XLogP6.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.63
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl 1-[2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclopentyl]ethyl]cyclohexa-2,5-diene-1-carboxylate?
The IUPAC name of methyl 1-[2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclopentyl]ethyl]cyclohexa-2,5-diene-1-carboxylate (CID 101178345) is methyl 1-[2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclopentyl]ethyl]cyclohexa-2,5-diene-1-carboxylate.
What is the SMILES notation for methyl 1-[2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclopentyl]ethyl]cyclohexa-2,5-diene-1-carboxylate?
The canonical SMILES for methyl 1-[2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclopentyl]ethyl]cyclohexa-2,5-diene-1-carboxylate is COC(=O)C1(CC[C@@]2(C)CCCC2O[Si](C)(C)C(C)(C)C)C=CCC=C1.
What is the InChIKey of methyl 1-[2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclopentyl]ethyl]cyclohexa-2,5-diene-1-carboxylate?
The InChIKey is XXMPQDWGDOFTJD-BDPMCISCSA-N. The full InChI is InChI=1S/C22H38O3Si/c1-20(2,3)26(6,7)25-18-12-11-13-21(18,4)16-17-22(19(23)24-5)14-9-8-10-15-22/h9-10,14-15,18H,8,11-13,16-17H2,1-7H3/t18?,21-/m1/s1.
What are the key properties of methyl 1-[2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclopentyl]ethyl]cyclohexa-2,5-diene-1-carboxylate?
methyl 1-[2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclopentyl]ethyl]cyclohexa-2,5-diene-1-carboxylate has a molecular weight of 378.63 g/mol, XLogP of 6.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclopentyl]ethyl]cyclohexa-2,5-diene-1-carboxylate is sourced from PubChem (CID 101178345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).