(2S,6R,7S)-1-(fluoromethyl)-5-hydroxy-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one

C19H21FO3 — CID 71032796

IUPAC(2S,6R,7S)-1-(fluoromethyl)-5-hydroxy-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
SMILESCc1cc(C)c(C2=C(O)[C@H]3[C@@H]4CCC(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/h6-7,12,14,16,21H,4-5,8H2,1-3H3/t12-,14-,16+,19?/m0/s1
InChIKeyRBVPHSZVFKXFQD-POMUFPROSA-N
MW316.37 g/mol
LogP3.60
Rot. Bonds2

About (2S,6R,7S)-1-(fluoromethyl)-5-hydroxy-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one

(2S,6R,7S)-1-(fluoromethyl)-5-hydroxy-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one (PubChem CID 71032796) has the molecular formula C19H21FO3 and a molecular weight of 316.37 g/mol. Its IUPAC name is (2S,6R,7S)-1-(fluoromethyl)-5-hydroxy-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one.

Molecular Properties

Compound Name(2S,6R,7S)-1-(fluoromethyl)-5-hydroxy-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
PubChem CID71032796
Molecular FormulaC19H21FO3
Molecular Weight316.37 g/mol
Exact Mass316.15
IUPAC Name(2S,6R,7S)-1-(fluoromethyl)-5-hydroxy-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
SMILESCc1cc(C)c(C2=C(O)[C@H]3[C@@H]4CCC(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/h6-7,12,14,16,21H,4-5,8H2,1-3H3/t12-,14-,16+,19?/m0/s1
InChIKeyRBVPHSZVFKXFQD-POMUFPROSA-N
XLogP3.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S,6R,7S)-1-(fluoromethyl)-5-hydroxy-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,6R,7S)-1-(fluoromethyl)-5-hydroxy-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
The IUPAC name of (2S,6R,7S)-1-(fluoromethyl)-5-hydroxy-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one (CID 71032796) is (2S,6R,7S)-1-(fluoromethyl)-5-hydroxy-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one.
What is the SMILES notation for (2S,6R,7S)-1-(fluoromethyl)-5-hydroxy-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
The canonical SMILES for (2S,6R,7S)-1-(fluoromethyl)-5-hydroxy-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one is Cc1cc(C)c(C2=C(O)[C@H]3[C@@H]4CCC(CF)(O4)[C@H]3C2=O)c(C)c1.
What is the InChIKey of (2S,6R,7S)-1-(fluoromethyl)-5-hydroxy-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
The InChIKey is RBVPHSZVFKXFQD-POMUFPROSA-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/h6-7,12,14,16,21H,4-5,8H2,1-3H3/t12-,14-,16+,19?/m0/s1.
What are the key properties of (2S,6R,7S)-1-(fluoromethyl)-5-hydroxy-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
(2S,6R,7S)-1-(fluoromethyl)-5-hydroxy-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one has a molecular weight of 316.37 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R,7S)-1-(fluoromethyl)-5-hydroxy-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one is sourced from PubChem (CID 71032796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).