(4S,6R)-6-[(E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluoro-3-methylphenyl)-6,6-dimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one

C28H41FO4Si — CID 14677882

IUPAC(4S,6R)-6-[(E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluoro-3-methylphenyl)-6,6-dimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one
SMILESCc1cc(C2=C(/C=C/[C@H]3C[C@H](O)CC(=O)O3)C(C)(C)CC(O[Si](C)(C)C(C)(C)C)C2)ccc1F
InChIInChI=1S/C28H41FO4Si/c1-18-13-19(9-12-25(18)29)23-16-22(33-34(7,8)27(2,3)4)17-28(5,6)24(23)11-10-21-14-20(30)15-26(31)32-21/h9-13,20-22,30H,14-17H2,1-8H3/b11-10+/t20-,21-,22?/m0/s1
InChIKeyGWBNPLQDEYOIPZ-MZILNARISA-N
MW488.72 g/mol
LogP6.72
Rot. Bonds5

About (4S,6R)-6-[(E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluoro-3-methylphenyl)-6,6-dimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one

(4S,6R)-6-[(E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluoro-3-methylphenyl)-6,6-dimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one (PubChem CID 14677882) has the molecular formula C28H41FO4Si and a molecular weight of 488.72 g/mol. Its IUPAC name is (4S,6R)-6-[(E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluoro-3-methylphenyl)-6,6-dimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(4S,6R)-6-[(E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluoro-3-methylphenyl)-6,6-dimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one
PubChem CID14677882
Molecular FormulaC28H41FO4Si
Molecular Weight488.72 g/mol
Exact Mass488.28
IUPAC Name(4S,6R)-6-[(E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluoro-3-methylphenyl)-6,6-dimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one
SMILESCc1cc(C2=C(/C=C/[C@H]3C[C@H](O)CC(=O)O3)C(C)(C)CC(O[Si](C)(C)C(C)(C)C)C2)ccc1F
InChIInChI=1S/C28H41FO4Si/c1-18-13-19(9-12-25(18)29)23-16-22(33-34(7,8)27(2,3)4)17-28(5,6)24(23)11-10-21-14-20(30)15-26(31)32-21/h9-13,20-22,30H,14-17H2,1-8H3/b11-10+/t20-,21-,22?/m0/s1
InChIKeyGWBNPLQDEYOIPZ-MZILNARISA-N
XLogP6.72
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.72
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,6R)-6-[(E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluoro-3-methylphenyl)-6,6-dimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one?
The IUPAC name of (4S,6R)-6-[(E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluoro-3-methylphenyl)-6,6-dimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one (CID 14677882) is (4S,6R)-6-[(E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluoro-3-methylphenyl)-6,6-dimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for (4S,6R)-6-[(E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluoro-3-methylphenyl)-6,6-dimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one?
The canonical SMILES for (4S,6R)-6-[(E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluoro-3-methylphenyl)-6,6-dimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one is Cc1cc(C2=C(/C=C/[C@H]3C[C@H](O)CC(=O)O3)C(C)(C)CC(O[Si](C)(C)C(C)(C)C)C2)ccc1F.
What is the InChIKey of (4S,6R)-6-[(E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluoro-3-methylphenyl)-6,6-dimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one?
The InChIKey is GWBNPLQDEYOIPZ-MZILNARISA-N. The full InChI is InChI=1S/C28H41FO4Si/c1-18-13-19(9-12-25(18)29)23-16-22(33-34(7,8)27(2,3)4)17-28(5,6)24(23)11-10-21-14-20(30)15-26(31)32-21/h9-13,20-22,30H,14-17H2,1-8H3/b11-10+/t20-,21-,22?/m0/s1.
What are the key properties of (4S,6R)-6-[(E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluoro-3-methylphenyl)-6,6-dimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one?
(4S,6R)-6-[(E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluoro-3-methylphenyl)-6,6-dimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one has a molecular weight of 488.72 g/mol, XLogP of 6.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-6-[(E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluoro-3-methylphenyl)-6,6-dimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 14677882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).