(1R,2S,6R,7S)-1-(fluoromethyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione

C19H21FO3 — CID 123808660

IUPAC(1R,2S,6R,7S)-1-(fluoromethyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCc1cc(C)c(C2C(=O)[C@H]3[C@@H]4CC[C@@](CF)(O4)[C@H]3C2=O)c(C)c1
InChIInChI=1S/C19H21FO3/c1-9-6-10(2)13(11(3)7-9)15-17(21)14-12-4-5-19(8-20,23-12)16(14)18(15)22/h6-7,12,14-16H,4-5,8H2,1-3H3/t12-,14-,15?,16+,19-/m0/s1
InChIKeyXZYUQYVESQQWKS-JACWOMTRSA-N
MW316.37 g/mol
LogP2.98
Rot. Bonds2

About (1R,2S,6R,7S)-1-(fluoromethyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione

(1R,2S,6R,7S)-1-(fluoromethyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 123808660) has the molecular formula C19H21FO3 and a molecular weight of 316.37 g/mol. Its IUPAC name is (1R,2S,6R,7S)-1-(fluoromethyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6R,7S)-1-(fluoromethyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID123808660
Molecular FormulaC19H21FO3
Molecular Weight316.37 g/mol
Exact Mass316.15
IUPAC Name(1R,2S,6R,7S)-1-(fluoromethyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCc1cc(C)c(C2C(=O)[C@H]3[C@@H]4CC[C@@](CF)(O4)[C@H]3C2=O)c(C)c1
InChIInChI=1S/C19H21FO3/c1-9-6-10(2)13(11(3)7-9)15-17(21)14-12-4-5-19(8-20,23-12)16(14)18(15)22/h6-7,12,14-16H,4-5,8H2,1-3H3/t12-,14-,15?,16+,19-/m0/s1
InChIKeyXZYUQYVESQQWKS-JACWOMTRSA-N
XLogP2.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S)-1-(fluoromethyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1R,2S,6R,7S)-1-(fluoromethyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (CID 123808660) is (1R,2S,6R,7S)-1-(fluoromethyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1R,2S,6R,7S)-1-(fluoromethyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1R,2S,6R,7S)-1-(fluoromethyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione is Cc1cc(C)c(C2C(=O)[C@H]3[C@@H]4CC[C@@](CF)(O4)[C@H]3C2=O)c(C)c1.
What is the InChIKey of (1R,2S,6R,7S)-1-(fluoromethyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is XZYUQYVESQQWKS-JACWOMTRSA-N. The full InChI is InChI=1S/C19H21FO3/c1-9-6-10(2)13(11(3)7-9)15-17(21)14-12-4-5-19(8-20,23-12)16(14)18(15)22/h6-7,12,14-16H,4-5,8H2,1-3H3/t12-,14-,15?,16+,19-/m0/s1.
What are the key properties of (1R,2S,6R,7S)-1-(fluoromethyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
(1R,2S,6R,7S)-1-(fluoromethyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 316.37 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S)-1-(fluoromethyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 123808660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).