8-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)-2-oxobutyl]-11-oxatricyclo[7.2.2.12,7]tetradeca-2,4,6-trien-10-one

C29H37FO4Si — CID 162399020

IUPAC8-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)-2-oxobutyl]-11-oxatricyclo[7.2.2.12,7]tetradeca-2,4,6-trien-10-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H](Cc1ccc(F)cc1)C(=O)CC1C2=CC=CC=C(C2)C2CCC1C(=O)O2
InChIInChI=1S/C29H37FO4Si/c1-29(2,3)35(4,5)34-27(16-19-10-12-22(30)13-11-19)25(31)18-24-20-8-6-7-9-21(17-20)26-15-14-23(24)28(32)33-26/h6-13,23-24,26-27H,14-18H2,1-5H3/t23?,24?,26?,27-/m0/s1
InChIKeyLRDROVUYVNMXMD-ADUJOEHUSA-N
MW496.70 g/mol
LogP6.48
Rot. Bonds7

About 8-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)-2-oxobutyl]-11-oxatricyclo[7.2.2.12,7]tetradeca-2,4,6-trien-10-one

8-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)-2-oxobutyl]-11-oxatricyclo[7.2.2.12,7]tetradeca-2,4,6-trien-10-one (PubChem CID 162399020) has the molecular formula C29H37FO4Si and a molecular weight of 496.70 g/mol. Its IUPAC name is 8-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)-2-oxobutyl]-11-oxatricyclo[7.2.2.12,7]tetradeca-2,4,6-trien-10-one.

Molecular Properties

Compound Name8-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)-2-oxobutyl]-11-oxatricyclo[7.2.2.12,7]tetradeca-2,4,6-trien-10-one
PubChem CID162399020
Molecular FormulaC29H37FO4Si
Molecular Weight496.70 g/mol
Exact Mass496.24
IUPAC Name8-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)-2-oxobutyl]-11-oxatricyclo[7.2.2.12,7]tetradeca-2,4,6-trien-10-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H](Cc1ccc(F)cc1)C(=O)CC1C2=CC=CC=C(C2)C2CCC1C(=O)O2
InChIInChI=1S/C29H37FO4Si/c1-29(2,3)35(4,5)34-27(16-19-10-12-22(30)13-11-19)25(31)18-24-20-8-6-7-9-21(17-20)26-15-14-23(24)28(32)33-26/h6-13,23-24,26-27H,14-18H2,1-5H3/t23?,24?,26?,27-/m0/s1
InChIKeyLRDROVUYVNMXMD-ADUJOEHUSA-N
XLogP6.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.70
LogP ≤ 56.48
H-Bond Donors ≤ 50
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 8-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)-2-oxobutyl]-11-oxatricyclo[7.2.2.12,7]tetradeca-2,4,6-trien-10-one?
The IUPAC name of 8-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)-2-oxobutyl]-11-oxatricyclo[7.2.2.12,7]tetradeca-2,4,6-trien-10-one (CID 162399020) is 8-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)-2-oxobutyl]-11-oxatricyclo[7.2.2.12,7]tetradeca-2,4,6-trien-10-one.
What is the SMILES notation for 8-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)-2-oxobutyl]-11-oxatricyclo[7.2.2.12,7]tetradeca-2,4,6-trien-10-one?
The canonical SMILES for 8-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)-2-oxobutyl]-11-oxatricyclo[7.2.2.12,7]tetradeca-2,4,6-trien-10-one is CC(C)(C)[Si](C)(C)O[C@@H](Cc1ccc(F)cc1)C(=O)CC1C2=CC=CC=C(C2)C2CCC1C(=O)O2.
What is the InChIKey of 8-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)-2-oxobutyl]-11-oxatricyclo[7.2.2.12,7]tetradeca-2,4,6-trien-10-one?
The InChIKey is LRDROVUYVNMXMD-ADUJOEHUSA-N. The full InChI is InChI=1S/C29H37FO4Si/c1-29(2,3)35(4,5)34-27(16-19-10-12-22(30)13-11-19)25(31)18-24-20-8-6-7-9-21(17-20)26-15-14-23(24)28(32)33-26/h6-13,23-24,26-27H,14-18H2,1-5H3/t23?,24?,26?,27-/m0/s1.
What are the key properties of 8-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)-2-oxobutyl]-11-oxatricyclo[7.2.2.12,7]tetradeca-2,4,6-trien-10-one?
8-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)-2-oxobutyl]-11-oxatricyclo[7.2.2.12,7]tetradeca-2,4,6-trien-10-one has a molecular weight of 496.70 g/mol, XLogP of 6.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)-2-oxobutyl]-11-oxatricyclo[7.2.2.12,7]tetradeca-2,4,6-trien-10-one is sourced from PubChem (CID 162399020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).