(2R,6S)-4-(5-fluoro-2-methylphenyl)-5-methoxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one

C17H17FO3 — CID 143758726

IUPAC(2R,6S)-4-(5-fluoro-2-methylphenyl)-5-methoxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
SMILESCOC1=C(c2cc(F)ccc2C)C(=O)[C@H]2C3CCC(O3)[C@@H]12
InChIInChI=1S/C17H17FO3/c1-8-3-4-9(18)7-10(8)13-16(19)14-11-5-6-12(21-11)15(14)17(13)20-2/h3-4,7,11-12,14-15H,5-6H2,1-2H3/t11?,12?,14-,15+/m0/s1
InChIKeyUTJFVBOHLOITTJ-CXTZMWEQSA-N
MW288.32 g/mol
LogP2.87
Rot. Bonds2

About (2R,6S)-4-(5-fluoro-2-methylphenyl)-5-methoxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one

(2R,6S)-4-(5-fluoro-2-methylphenyl)-5-methoxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one (PubChem CID 143758726) has the molecular formula C17H17FO3 and a molecular weight of 288.32 g/mol. Its IUPAC name is (2R,6S)-4-(5-fluoro-2-methylphenyl)-5-methoxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one.

Molecular Properties

Compound Name(2R,6S)-4-(5-fluoro-2-methylphenyl)-5-methoxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
PubChem CID143758726
Molecular FormulaC17H17FO3
Molecular Weight288.32 g/mol
Exact Mass288.12
IUPAC Name(2R,6S)-4-(5-fluoro-2-methylphenyl)-5-methoxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
SMILESCOC1=C(c2cc(F)ccc2C)C(=O)[C@H]2C3CCC(O3)[C@@H]12
InChIInChI=1S/C17H17FO3/c1-8-3-4-9(18)7-10(8)13-16(19)14-11-5-6-12(21-11)15(14)17(13)20-2/h3-4,7,11-12,14-15H,5-6H2,1-2H3/t11?,12?,14-,15+/m0/s1
InChIKeyUTJFVBOHLOITTJ-CXTZMWEQSA-N
XLogP2.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,6S)-4-(5-fluoro-2-methylphenyl)-5-methoxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
The IUPAC name of (2R,6S)-4-(5-fluoro-2-methylphenyl)-5-methoxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one (CID 143758726) is (2R,6S)-4-(5-fluoro-2-methylphenyl)-5-methoxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one.
What is the SMILES notation for (2R,6S)-4-(5-fluoro-2-methylphenyl)-5-methoxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
The canonical SMILES for (2R,6S)-4-(5-fluoro-2-methylphenyl)-5-methoxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one is COC1=C(c2cc(F)ccc2C)C(=O)[C@H]2C3CCC(O3)[C@@H]12.
What is the InChIKey of (2R,6S)-4-(5-fluoro-2-methylphenyl)-5-methoxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
The InChIKey is UTJFVBOHLOITTJ-CXTZMWEQSA-N. The full InChI is InChI=1S/C17H17FO3/c1-8-3-4-9(18)7-10(8)13-16(19)14-11-5-6-12(21-11)15(14)17(13)20-2/h3-4,7,11-12,14-15H,5-6H2,1-2H3/t11?,12?,14-,15+/m0/s1.
What are the key properties of (2R,6S)-4-(5-fluoro-2-methylphenyl)-5-methoxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
(2R,6S)-4-(5-fluoro-2-methylphenyl)-5-methoxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one has a molecular weight of 288.32 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-4-(5-fluoro-2-methylphenyl)-5-methoxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one is sourced from PubChem (CID 143758726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).