[6-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]cyclohex-3-en-1-yl]methyl benzoate

C28H38O5Si — CID 169262430

IUPAC[6-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]cyclohex-3-en-1-yl]methyl benzoate
SMILESCOc1ccc(COC2C=CCC(COC(=O)c3ccccc3)C2O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C28H38O5Si/c1-28(2,3)34(5,6)33-26-23(20-32-27(29)22-11-8-7-9-12-22)13-10-14-25(26)31-19-21-15-17-24(30-4)18-16-21/h7-12,14-18,23,25-26H,13,19-20H2,1-6H3
InChIKeyINTIZWGRNBRVSP-UHFFFAOYSA-N
MW482.69 g/mol
LogP6.40
Rot. Bonds9

About [6-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]cyclohex-3-en-1-yl]methyl benzoate

[6-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]cyclohex-3-en-1-yl]methyl benzoate (PubChem CID 169262430) has the molecular formula C28H38O5Si and a molecular weight of 482.69 g/mol. Its IUPAC name is [6-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]cyclohex-3-en-1-yl]methyl benzoate.

Molecular Properties

Compound Name[6-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]cyclohex-3-en-1-yl]methyl benzoate
PubChem CID169262430
Molecular FormulaC28H38O5Si
Molecular Weight482.69 g/mol
Exact Mass482.25
IUPAC Name[6-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]cyclohex-3-en-1-yl]methyl benzoate
SMILESCOc1ccc(COC2C=CCC(COC(=O)c3ccccc3)C2O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C28H38O5Si/c1-28(2,3)34(5,6)33-26-23(20-32-27(29)22-11-8-7-9-12-22)13-10-14-25(26)31-19-21-15-17-24(30-4)18-16-21/h7-12,14-18,23,25-26H,13,19-20H2,1-6H3
InChIKeyINTIZWGRNBRVSP-UHFFFAOYSA-N
XLogP6.40
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.69
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [6-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]cyclohex-3-en-1-yl]methyl benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S,2S,6S)-2-(4-methoxyphenyl)-6-[(4-methoxyphenyl)methoxymethyl]cyclohex-3-en-1-yl]-phenylmethanone
CID 177413376
[(2R,3S,4S,5R,6R)-3,5-dibenzoyloxy-6-hydroxy-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]methyl benzoate
CID 171121872
[(1R,2R,3S,4S,5R,6S)-2,4-dibenzoyloxy-6-[(4-methoxyphenyl)methoxy]-3-phenylmethoxy-5-(phenylmethoxymethoxy)cyclohexyl] benzoate
CID 10101963
[(3R,4S,5S,6R)-4,6-dihydroxy-3,5-bis[(4-methoxyphenyl)methoxy]cyclohexen-1-yl]methyl benzoate
CID 71818348
[(1S,2Z,4R,5R,6R,7S,8R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7,8-dihydroxy-6-[(4-methoxyphenyl)methoxy]cyclooct-2-en-1-yl] acetate
CID 102390657
(2Z)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-6,6-dimethyl-4,8-bis(phenylmethoxy)cyclooct-2-en-1-one
CID 67817959
[(2R,3S,4S,5R,6R)-3,5-dibenzoyloxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hexadecoxypropoxy]-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]methyl benzoate
CID 46896106
[3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyran-2-yl]methyl benzoate
CID 14605865
CID 90732186
CID 90732186
[(2S,3S,5R,6R)-2,6-diacetyloxy-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxycyclohexyl] acetate
CID 10031871
[(2R,3R,4R,5R,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 132937829
[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]butan-2-yl] benzoate
CID 156755731

Frequently Asked Questions

What is the IUPAC name of [6-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]cyclohex-3-en-1-yl]methyl benzoate?
The IUPAC name of [6-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]cyclohex-3-en-1-yl]methyl benzoate (CID 169262430) is [6-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]cyclohex-3-en-1-yl]methyl benzoate.
What is the SMILES notation for [6-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]cyclohex-3-en-1-yl]methyl benzoate?
The canonical SMILES for [6-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]cyclohex-3-en-1-yl]methyl benzoate is COc1ccc(COC2C=CCC(COC(=O)c3ccccc3)C2O[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of [6-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]cyclohex-3-en-1-yl]methyl benzoate?
The InChIKey is INTIZWGRNBRVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O5Si/c1-28(2,3)34(5,6)33-26-23(20-32-27(29)22-11-8-7-9-12-22)13-10-14-25(26)31-19-21-15-17-24(30-4)18-16-21/h7-12,14-18,23,25-26H,13,19-20H2,1-6H3.
What are the key properties of [6-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]cyclohex-3-en-1-yl]methyl benzoate?
[6-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]cyclohex-3-en-1-yl]methyl benzoate has a molecular weight of 482.69 g/mol, XLogP of 6.40, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]cyclohex-3-en-1-yl]methyl benzoate is sourced from PubChem (CID 169262430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).