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

C38H45FO4Si — CID 15056960

IUPAC(4R,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[(E)-2-[2-(4-fluoro-3-methylphenyl)-4-hydroxy-6,6-dimethylcyclohexen-1-yl]ethenyl]oxan-2-one
SMILESCc1cc(C2=C(/C=C/[C@@H]3C[C@@H](O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)CC(=O)O3)C(C)(C)CC(O)C2)ccc1F
InChIInChI=1S/C38H45FO4Si/c1-26-21-27(17-20-35(26)39)33-22-28(40)25-38(5,6)34(33)19-18-29-23-30(24-36(41)42-29)43-44(37(2,3)4,31-13-9-7-10-14-31)32-15-11-8-12-16-32/h7-21,28-30,40H,22-25H2,1-6H3/b19-18+/t28?,29-,30-/m1/s1
InChIKeyIWDCRYSGYFQVLC-MORYJCILSA-N
MW612.86 g/mol
LogP7.28
Rot. Bonds7

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

(4R,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[(E)-2-[2-(4-fluoro-3-methylphenyl)-4-hydroxy-6,6-dimethylcyclohexen-1-yl]ethenyl]oxan-2-one (PubChem CID 15056960) has the molecular formula C38H45FO4Si and a molecular weight of 612.86 g/mol. Its IUPAC name is (4R,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[(E)-2-[2-(4-fluoro-3-methylphenyl)-4-hydroxy-6,6-dimethylcyclohexen-1-yl]ethenyl]oxan-2-one.

Molecular Properties

Compound Name(4R,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[(E)-2-[2-(4-fluoro-3-methylphenyl)-4-hydroxy-6,6-dimethylcyclohexen-1-yl]ethenyl]oxan-2-one
PubChem CID15056960
Molecular FormulaC38H45FO4Si
Molecular Weight612.86 g/mol
Exact Mass612.31
IUPAC Name(4R,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[(E)-2-[2-(4-fluoro-3-methylphenyl)-4-hydroxy-6,6-dimethylcyclohexen-1-yl]ethenyl]oxan-2-one
SMILESCc1cc(C2=C(/C=C/[C@@H]3C[C@@H](O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)CC(=O)O3)C(C)(C)CC(O)C2)ccc1F
InChIInChI=1S/C38H45FO4Si/c1-26-21-27(17-20-35(26)39)33-22-28(40)25-38(5,6)34(33)19-18-29-23-30(24-36(41)42-29)43-44(37(2,3)4,31-13-9-7-10-14-31)32-15-11-8-12-16-32/h7-21,28-30,40H,22-25H2,1-6H3/b19-18+/t28?,29-,30-/m1/s1
InChIKeyIWDCRYSGYFQVLC-MORYJCILSA-N
XLogP7.28
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.86
LogP ≤ 57.28
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 (4R,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[(E)-2-[2-(4-fluoro-3-methylphenyl)-4-hydroxy-6,6-dimethylcyclohexen-1-yl]ethenyl]oxan-2-one?
The IUPAC name of (4R,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[(E)-2-[2-(4-fluoro-3-methylphenyl)-4-hydroxy-6,6-dimethylcyclohexen-1-yl]ethenyl]oxan-2-one (CID 15056960) is (4R,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[(E)-2-[2-(4-fluoro-3-methylphenyl)-4-hydroxy-6,6-dimethylcyclohexen-1-yl]ethenyl]oxan-2-one.
What is the SMILES notation for (4R,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[(E)-2-[2-(4-fluoro-3-methylphenyl)-4-hydroxy-6,6-dimethylcyclohexen-1-yl]ethenyl]oxan-2-one?
The canonical SMILES for (4R,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[(E)-2-[2-(4-fluoro-3-methylphenyl)-4-hydroxy-6,6-dimethylcyclohexen-1-yl]ethenyl]oxan-2-one is Cc1cc(C2=C(/C=C/[C@@H]3C[C@@H](O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)CC(=O)O3)C(C)(C)CC(O)C2)ccc1F.
What is the InChIKey of (4R,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[(E)-2-[2-(4-fluoro-3-methylphenyl)-4-hydroxy-6,6-dimethylcyclohexen-1-yl]ethenyl]oxan-2-one?
The InChIKey is IWDCRYSGYFQVLC-MORYJCILSA-N. The full InChI is InChI=1S/C38H45FO4Si/c1-26-21-27(17-20-35(26)39)33-22-28(40)25-38(5,6)34(33)19-18-29-23-30(24-36(41)42-29)43-44(37(2,3)4,31-13-9-7-10-14-31)32-15-11-8-12-16-32/h7-21,28-30,40H,22-25H2,1-6H3/b19-18+/t28?,29-,30-/m1/s1.
What are the key properties of (4R,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[(E)-2-[2-(4-fluoro-3-methylphenyl)-4-hydroxy-6,6-dimethylcyclohexen-1-yl]ethenyl]oxan-2-one?
(4R,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[(E)-2-[2-(4-fluoro-3-methylphenyl)-4-hydroxy-6,6-dimethylcyclohexen-1-yl]ethenyl]oxan-2-one has a molecular weight of 612.86 g/mol, XLogP of 7.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[(E)-2-[2-(4-fluoro-3-methylphenyl)-4-hydroxy-6,6-dimethylcyclohexen-1-yl]ethenyl]oxan-2-one is sourced from PubChem (CID 15056960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).