methyl (1R,2R)-2-[(3R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpentan-3-yl]-4-methylcyclohex-3-ene-1-carboxylate

C21H40O3Si — CID 53475147

IUPACmethyl (1R,2R)-2-[(3R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpentan-3-yl]-4-methylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@@H]1CCC(C)=C[C@H]1[C@H](CCO[Si](C)(C)C(C)(C)C)C(C)C
InChIInChI=1S/C21H40O3Si/c1-15(2)17(12-13-24-25(8,9)21(4,5)6)19-14-16(3)10-11-18(19)20(22)23-7/h14-15,17-19H,10-13H2,1-9H3/t17-,18-,19+/m1/s1
InChIKeyFDJOAMUPRNKXJF-QRVBRYPASA-N
MW368.63 g/mol
LogP5.82
Rot. Bonds7

About methyl (1R,2R)-2-[(3R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpentan-3-yl]-4-methylcyclohex-3-ene-1-carboxylate

methyl (1R,2R)-2-[(3R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpentan-3-yl]-4-methylcyclohex-3-ene-1-carboxylate (PubChem CID 53475147) has the molecular formula C21H40O3Si and a molecular weight of 368.63 g/mol. Its IUPAC name is methyl (1R,2R)-2-[(3R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpentan-3-yl]-4-methylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R)-2-[(3R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpentan-3-yl]-4-methylcyclohex-3-ene-1-carboxylate
PubChem CID53475147
Molecular FormulaC21H40O3Si
Molecular Weight368.63 g/mol
Exact Mass368.27
IUPAC Namemethyl (1R,2R)-2-[(3R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpentan-3-yl]-4-methylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@@H]1CCC(C)=C[C@H]1[C@H](CCO[Si](C)(C)C(C)(C)C)C(C)C
InChIInChI=1S/C21H40O3Si/c1-15(2)17(12-13-24-25(8,9)21(4,5)6)19-14-16(3)10-11-18(19)20(22)23-7/h14-15,17-19H,10-13H2,1-9H3/t17-,18-,19+/m1/s1
InChIKeyFDJOAMUPRNKXJF-QRVBRYPASA-N
XLogP5.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.63
LogP ≤ 55.82
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 (1R,2R)-2-[(3R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpentan-3-yl]-4-methylcyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1R,2R)-2-[(3R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpentan-3-yl]-4-methylcyclohex-3-ene-1-carboxylate (CID 53475147) is methyl (1R,2R)-2-[(3R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpentan-3-yl]-4-methylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,2R)-2-[(3R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpentan-3-yl]-4-methylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1R,2R)-2-[(3R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpentan-3-yl]-4-methylcyclohex-3-ene-1-carboxylate is COC(=O)[C@@H]1CCC(C)=C[C@H]1[C@H](CCO[Si](C)(C)C(C)(C)C)C(C)C.
What is the InChIKey of methyl (1R,2R)-2-[(3R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpentan-3-yl]-4-methylcyclohex-3-ene-1-carboxylate?
The InChIKey is FDJOAMUPRNKXJF-QRVBRYPASA-N. The full InChI is InChI=1S/C21H40O3Si/c1-15(2)17(12-13-24-25(8,9)21(4,5)6)19-14-16(3)10-11-18(19)20(22)23-7/h14-15,17-19H,10-13H2,1-9H3/t17-,18-,19+/m1/s1.
What are the key properties of methyl (1R,2R)-2-[(3R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpentan-3-yl]-4-methylcyclohex-3-ene-1-carboxylate?
methyl (1R,2R)-2-[(3R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpentan-3-yl]-4-methylcyclohex-3-ene-1-carboxylate has a molecular weight of 368.63 g/mol, XLogP of 5.82, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R)-2-[(3R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpentan-3-yl]-4-methylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 53475147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).