[(1S)-1-formyl-3,4-dimethylcyclohex-3-en-1-yl] 4-tri(propan-2-yl)silyloxybenzoate

C25H38O4Si — CID 135054543

IUPAC[(1S)-1-formyl-3,4-dimethylcyclohex-3-en-1-yl] 4-tri(propan-2-yl)silyloxybenzoate
SMILESCC1=C(C)C[C@@](C=O)(OC(=O)c2ccc(O[Si](C(C)C)(C(C)C)C(C)C)cc2)CC1
InChIInChI=1S/C25H38O4Si/c1-17(2)30(18(3)4,19(5)6)29-23-11-9-22(10-12-23)24(27)28-25(16-26)14-13-20(7)21(8)15-25/h9-12,16-19H,13-15H2,1-8H3/t25-/m0/s1
InChIKeyMBFDBLKIABLGJC-VWLOTQADSA-N
MW430.66 g/mol
LogP6.86
Rot. Bonds8

About [(1S)-1-formyl-3,4-dimethylcyclohex-3-en-1-yl] 4-tri(propan-2-yl)silyloxybenzoate

[(1S)-1-formyl-3,4-dimethylcyclohex-3-en-1-yl] 4-tri(propan-2-yl)silyloxybenzoate (PubChem CID 135054543) has the molecular formula C25H38O4Si and a molecular weight of 430.66 g/mol. Its IUPAC name is [(1S)-1-formyl-3,4-dimethylcyclohex-3-en-1-yl] 4-tri(propan-2-yl)silyloxybenzoate.

Molecular Properties

Compound Name[(1S)-1-formyl-3,4-dimethylcyclohex-3-en-1-yl] 4-tri(propan-2-yl)silyloxybenzoate
PubChem CID135054543
Molecular FormulaC25H38O4Si
Molecular Weight430.66 g/mol
Exact Mass430.25
IUPAC Name[(1S)-1-formyl-3,4-dimethylcyclohex-3-en-1-yl] 4-tri(propan-2-yl)silyloxybenzoate
SMILESCC1=C(C)C[C@@](C=O)(OC(=O)c2ccc(O[Si](C(C)C)(C(C)C)C(C)C)cc2)CC1
InChIInChI=1S/C25H38O4Si/c1-17(2)30(18(3)4,19(5)6)29-23-11-9-22(10-12-23)24(27)28-25(16-26)14-13-20(7)21(8)15-25/h9-12,16-19H,13-15H2,1-8H3/t25-/m0/s1
InChIKeyMBFDBLKIABLGJC-VWLOTQADSA-N
XLogP6.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.66
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-1-formyl-3,4-dimethylcyclohex-3-en-1-yl] benzoate
CID 132549778
(1-formyl-3,4-dimethylcyclohex-3-en-1-yl) cyclohexanecarboxylate
CID 101428496
(NE)-N-[1-[4-tri(propan-2-yl)silyloxyphenyl]ethylidene]hydroxylamine
CID 59857604
(2S)-2-(4-hydroxy-4-phenylpiperidin-1-yl)-1-[4-tri(propan-2-yl)silyloxyphenyl]propan-1-one
CID 10457934
2,2-dimethyl-5-[1-[4-tri(propan-2-yl)silyloxyphenyl]ethylidene]-1,3-dioxane-4,6-dione
CID 44549817
[4-[2-oxo-2-[4-tri(propan-2-yl)silyloxyphenyl]ethyl]phenyl] acetate
CID 58743063
[4-oxo-3-[4-tri(propan-2-yl)silyloxyphenyl]butyl]carbamic acid
CID 154307074
tri(propan-2-yl)-(4-propan-2-ylphenoxy)silane
CID 170637474
2-(2-hydroxyphenyl)sulfanyl-1-[4-tri(propan-2-yl)silyloxyphenyl]ethanone
CID 67277297
2-(4-benzyl-4-hydroxypiperidin-1-yl)-1-[4-tri(propan-2-yl)silyloxyphenyl]butan-1-one
CID 10413970
ethyl 2-butyl-4-tri(propan-2-yl)silyloxybenzoate
CID 91579948
2-(4-phenylsulfanylpiperidin-1-yl)-1-[4-tri(propan-2-yl)silyloxyphenyl]propan-1-one
CID 19707423

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-formyl-3,4-dimethylcyclohex-3-en-1-yl] 4-tri(propan-2-yl)silyloxybenzoate?
The IUPAC name of [(1S)-1-formyl-3,4-dimethylcyclohex-3-en-1-yl] 4-tri(propan-2-yl)silyloxybenzoate (CID 135054543) is [(1S)-1-formyl-3,4-dimethylcyclohex-3-en-1-yl] 4-tri(propan-2-yl)silyloxybenzoate.
What is the SMILES notation for [(1S)-1-formyl-3,4-dimethylcyclohex-3-en-1-yl] 4-tri(propan-2-yl)silyloxybenzoate?
The canonical SMILES for [(1S)-1-formyl-3,4-dimethylcyclohex-3-en-1-yl] 4-tri(propan-2-yl)silyloxybenzoate is CC1=C(C)C[C@@](C=O)(OC(=O)c2ccc(O[Si](C(C)C)(C(C)C)C(C)C)cc2)CC1.
What is the InChIKey of [(1S)-1-formyl-3,4-dimethylcyclohex-3-en-1-yl] 4-tri(propan-2-yl)silyloxybenzoate?
The InChIKey is MBFDBLKIABLGJC-VWLOTQADSA-N. The full InChI is InChI=1S/C25H38O4Si/c1-17(2)30(18(3)4,19(5)6)29-23-11-9-22(10-12-23)24(27)28-25(16-26)14-13-20(7)21(8)15-25/h9-12,16-19H,13-15H2,1-8H3/t25-/m0/s1.
What are the key properties of [(1S)-1-formyl-3,4-dimethylcyclohex-3-en-1-yl] 4-tri(propan-2-yl)silyloxybenzoate?
[(1S)-1-formyl-3,4-dimethylcyclohex-3-en-1-yl] 4-tri(propan-2-yl)silyloxybenzoate has a molecular weight of 430.66 g/mol, XLogP of 6.86, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-formyl-3,4-dimethylcyclohex-3-en-1-yl] 4-tri(propan-2-yl)silyloxybenzoate is sourced from PubChem (CID 135054543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).