methyl (E)-7-[4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluoro-3-methylphenyl)-6,6-dimethylcyclohexen-1-yl]-5-hydroxy-3-oxohept-6-enoate

C29H43FO5Si — CID 10029608

IUPACmethyl (E)-7-[4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluoro-3-methylphenyl)-6,6-dimethylcyclohexen-1-yl]-5-hydroxy-3-oxohept-6-enoate
SMILESCOC(=O)CC(=O)CC(O)/C=C/C1=C(c2ccc(F)c(C)c2)CC(O[Si](C)(C)C(C)(C)C)CC1(C)C
InChIInChI=1S/C29H43FO5Si/c1-19-14-20(10-13-26(19)30)24-17-23(35-36(8,9)28(2,3)4)18-29(5,6)25(24)12-11-21(31)15-22(32)16-27(33)34-7/h10-14,21,23,31H,15-18H2,1-9H3/b12-11+
InChIKeyAKTFQIQBCVSCKS-VAWYXSNFSA-N
MW518.74 g/mol
LogP6.54
Rot. Bonds9

About methyl (E)-7-[4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluoro-3-methylphenyl)-6,6-dimethylcyclohexen-1-yl]-5-hydroxy-3-oxohept-6-enoate

methyl (E)-7-[4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluoro-3-methylphenyl)-6,6-dimethylcyclohexen-1-yl]-5-hydroxy-3-oxohept-6-enoate (PubChem CID 10029608) has the molecular formula C29H43FO5Si and a molecular weight of 518.74 g/mol. Its IUPAC name is methyl (E)-7-[4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluoro-3-methylphenyl)-6,6-dimethylcyclohexen-1-yl]-5-hydroxy-3-oxohept-6-enoate.

Molecular Properties

Compound Namemethyl (E)-7-[4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluoro-3-methylphenyl)-6,6-dimethylcyclohexen-1-yl]-5-hydroxy-3-oxohept-6-enoate
PubChem CID10029608
Molecular FormulaC29H43FO5Si
Molecular Weight518.74 g/mol
Exact Mass518.29
IUPAC Namemethyl (E)-7-[4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluoro-3-methylphenyl)-6,6-dimethylcyclohexen-1-yl]-5-hydroxy-3-oxohept-6-enoate
SMILESCOC(=O)CC(=O)CC(O)/C=C/C1=C(c2ccc(F)c(C)c2)CC(O[Si](C)(C)C(C)(C)C)CC1(C)C
InChIInChI=1S/C29H43FO5Si/c1-19-14-20(10-13-26(19)30)24-17-23(35-36(8,9)28(2,3)4)18-29(5,6)25(24)12-11-21(31)15-22(32)16-27(33)34-7/h10-14,21,23,31H,15-18H2,1-9H3/b12-11+
InChIKeyAKTFQIQBCVSCKS-VAWYXSNFSA-N
XLogP6.54
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.74
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-7-[4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluoro-3-methylphenyl)-6,6-dimethylcyclohexen-1-yl]-5-hydroxy-3-oxohept-6-enoate?
The IUPAC name of methyl (E)-7-[4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluoro-3-methylphenyl)-6,6-dimethylcyclohexen-1-yl]-5-hydroxy-3-oxohept-6-enoate (CID 10029608) is methyl (E)-7-[4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluoro-3-methylphenyl)-6,6-dimethylcyclohexen-1-yl]-5-hydroxy-3-oxohept-6-enoate.
What is the SMILES notation for methyl (E)-7-[4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluoro-3-methylphenyl)-6,6-dimethylcyclohexen-1-yl]-5-hydroxy-3-oxohept-6-enoate?
The canonical SMILES for methyl (E)-7-[4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluoro-3-methylphenyl)-6,6-dimethylcyclohexen-1-yl]-5-hydroxy-3-oxohept-6-enoate is COC(=O)CC(=O)CC(O)/C=C/C1=C(c2ccc(F)c(C)c2)CC(O[Si](C)(C)C(C)(C)C)CC1(C)C.
What is the InChIKey of methyl (E)-7-[4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluoro-3-methylphenyl)-6,6-dimethylcyclohexen-1-yl]-5-hydroxy-3-oxohept-6-enoate?
The InChIKey is AKTFQIQBCVSCKS-VAWYXSNFSA-N. The full InChI is InChI=1S/C29H43FO5Si/c1-19-14-20(10-13-26(19)30)24-17-23(35-36(8,9)28(2,3)4)18-29(5,6)25(24)12-11-21(31)15-22(32)16-27(33)34-7/h10-14,21,23,31H,15-18H2,1-9H3/b12-11+.
What are the key properties of methyl (E)-7-[4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluoro-3-methylphenyl)-6,6-dimethylcyclohexen-1-yl]-5-hydroxy-3-oxohept-6-enoate?
methyl (E)-7-[4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluoro-3-methylphenyl)-6,6-dimethylcyclohexen-1-yl]-5-hydroxy-3-oxohept-6-enoate has a molecular weight of 518.74 g/mol, XLogP of 6.54, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-7-[4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluoro-3-methylphenyl)-6,6-dimethylcyclohexen-1-yl]-5-hydroxy-3-oxohept-6-enoate is sourced from PubChem (CID 10029608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).