methyl (1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethyl-3-prop-2-enyl-1-trimethylsilyloxycyclohex-3-ene-1-carboxylate

C23H44O4Si2 — CID 10961179

IUPACmethyl (1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethyl-3-prop-2-enyl-1-trimethylsilyloxycyclohex-3-ene-1-carboxylate
SMILESC=CCC1=C(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@](O[Si](C)(C)C)(C(=O)OC)C1(C)C
InChIInChI=1S/C23H44O4Si2/c1-14-15-18-17(2)19(26-29(12,13)21(3,4)5)16-23(20(24)25-8,22(18,6)7)27-28(9,10)11/h14,19H,1,15-16H2,2-13H3/t19-,23-/m0/s1
InChIKeyBTZLXNKWYDGVAW-CVDCTZTESA-N
MW440.77 g/mol
LogP6.46
Rot. Bonds7

About methyl (1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethyl-3-prop-2-enyl-1-trimethylsilyloxycyclohex-3-ene-1-carboxylate

methyl (1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethyl-3-prop-2-enyl-1-trimethylsilyloxycyclohex-3-ene-1-carboxylate (PubChem CID 10961179) has the molecular formula C23H44O4Si2 and a molecular weight of 440.77 g/mol. Its IUPAC name is methyl (1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethyl-3-prop-2-enyl-1-trimethylsilyloxycyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethyl-3-prop-2-enyl-1-trimethylsilyloxycyclohex-3-ene-1-carboxylate
PubChem CID10961179
Molecular FormulaC23H44O4Si2
Molecular Weight440.77 g/mol
Exact Mass440.28
IUPAC Namemethyl (1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethyl-3-prop-2-enyl-1-trimethylsilyloxycyclohex-3-ene-1-carboxylate
SMILESC=CCC1=C(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@](O[Si](C)(C)C)(C(=O)OC)C1(C)C
InChIInChI=1S/C23H44O4Si2/c1-14-15-18-17(2)19(26-29(12,13)21(3,4)5)16-23(20(24)25-8,22(18,6)7)27-28(9,10)11/h14,19H,1,15-16H2,2-13H3/t19-,23-/m0/s1
InChIKeyBTZLXNKWYDGVAW-CVDCTZTESA-N
XLogP6.46
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.77
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethyl-3-prop-2-enyl-1-trimethylsilyloxycyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethyl-3-prop-2-enyl-1-trimethylsilyloxycyclohex-3-ene-1-carboxylate (CID 10961179) is methyl (1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethyl-3-prop-2-enyl-1-trimethylsilyloxycyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethyl-3-prop-2-enyl-1-trimethylsilyloxycyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethyl-3-prop-2-enyl-1-trimethylsilyloxycyclohex-3-ene-1-carboxylate is C=CCC1=C(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@](O[Si](C)(C)C)(C(=O)OC)C1(C)C.
What is the InChIKey of methyl (1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethyl-3-prop-2-enyl-1-trimethylsilyloxycyclohex-3-ene-1-carboxylate?
The InChIKey is BTZLXNKWYDGVAW-CVDCTZTESA-N. The full InChI is InChI=1S/C23H44O4Si2/c1-14-15-18-17(2)19(26-29(12,13)21(3,4)5)16-23(20(24)25-8,22(18,6)7)27-28(9,10)11/h14,19H,1,15-16H2,2-13H3/t19-,23-/m0/s1.
What are the key properties of methyl (1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethyl-3-prop-2-enyl-1-trimethylsilyloxycyclohex-3-ene-1-carboxylate?
methyl (1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethyl-3-prop-2-enyl-1-trimethylsilyloxycyclohex-3-ene-1-carboxylate has a molecular weight of 440.77 g/mol, XLogP of 6.46, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethyl-3-prop-2-enyl-1-trimethylsilyloxycyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 10961179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).