(1R,2R,3S,4S,6R)-3-(4-fluorobenzoyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one

C14H11FO4 — CID 98226326

IUPAC(1R,2R,3S,4S,6R)-3-(4-fluorobenzoyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one
SMILESO=C(c1ccc(F)cc1)[C@@H]1[C@H]2C(=O)[C@@H]3OC[C@H](O3)[C@H]12
InChIInChI=1S/C14H11FO4/c15-7-3-1-6(2-4-7)12(16)10-9-8-5-18-14(19-8)13(17)11(9)10/h1-4,8-11,14H,5H2/t8-,9+,10-,11-,14+/m0/s1
InChIKeyXLWJCKJOMYVUEB-MZODFIPJSA-N
MW262.24 g/mol
LogP1.19
Rot. Bonds2

About (1R,2R,3S,4S,6R)-3-(4-fluorobenzoyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one

(1R,2R,3S,4S,6R)-3-(4-fluorobenzoyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one (PubChem CID 98226326) has the molecular formula C14H11FO4 and a molecular weight of 262.24 g/mol. Its IUPAC name is (1R,2R,3S,4S,6R)-3-(4-fluorobenzoyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one.

Molecular Properties

Compound Name(1R,2R,3S,4S,6R)-3-(4-fluorobenzoyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one
PubChem CID98226326
Molecular FormulaC14H11FO4
Molecular Weight262.24 g/mol
Exact Mass262.06
IUPAC Name(1R,2R,3S,4S,6R)-3-(4-fluorobenzoyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one
SMILESO=C(c1ccc(F)cc1)[C@@H]1[C@H]2C(=O)[C@@H]3OC[C@H](O3)[C@H]12
InChIInChI=1S/C14H11FO4/c15-7-3-1-6(2-4-7)12(16)10-9-8-5-18-14(19-8)13(17)11(9)10/h1-4,8-11,14H,5H2/t8-,9+,10-,11-,14+/m0/s1
InChIKeyXLWJCKJOMYVUEB-MZODFIPJSA-N
XLogP1.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.24
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,2R,3S,4S,6R)-3-(4-fluorobenzoyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one with MolForge

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Related Compounds

3-(4-Bromobenzoyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one
CID 3694134
(1S,2S,3S,4S,6R)-3-(4-fluorobenzoyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one
CID 11899394
7,9-Dioxatricyclo[4.2.1.0(2,4)]nonan-5-one, 3-(4-fluorobenzoyl)-
CID 20846937
(1S,2S,4R,6R)-4-phenyl-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one
CID 134862464
(2S,3S,4S)-3-(4-fluorobenzoyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one
CID 5305236
(1S,2S,3S,4R,6S)-3-(4-fluorobenzoyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one
CID 7355935
(1R,2S,3S,4R,6R)-3-(4-fluorobenzoyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one
CID 7355936
(1R,2S,3S,4S,6S)-3-(4-fluorobenzoyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one
CID 11899393
3-(4-Fluorobenzoyl)-7,9-dioxatricyclo[4.2.1.0~2,4~]nonan-5-one
CID 15943020
(1S,2S,4S,6R)-3-(4-fluorobenzoyl)-7,9-dioxatricyclo[4.2.1.0~2,4~]nonan-5-one
CID 25082447
(1S,2S,3R,4S,6R)-3-(4-fluorobenzoyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one
CID 39409857
(2R,3S,4R)-3-(4-fluorobenzoyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one
CID 49965514

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4S,6R)-3-(4-fluorobenzoyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one?
The IUPAC name of (1R,2R,3S,4S,6R)-3-(4-fluorobenzoyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one (CID 98226326) is (1R,2R,3S,4S,6R)-3-(4-fluorobenzoyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one.
What is the SMILES notation for (1R,2R,3S,4S,6R)-3-(4-fluorobenzoyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one?
The canonical SMILES for (1R,2R,3S,4S,6R)-3-(4-fluorobenzoyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one is O=C(c1ccc(F)cc1)[C@@H]1[C@H]2C(=O)[C@@H]3OC[C@H](O3)[C@H]12.
What is the InChIKey of (1R,2R,3S,4S,6R)-3-(4-fluorobenzoyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one?
The InChIKey is XLWJCKJOMYVUEB-MZODFIPJSA-N. The full InChI is InChI=1S/C14H11FO4/c15-7-3-1-6(2-4-7)12(16)10-9-8-5-18-14(19-8)13(17)11(9)10/h1-4,8-11,14H,5H2/t8-,9+,10-,11-,14+/m0/s1.
What are the key properties of (1R,2R,3S,4S,6R)-3-(4-fluorobenzoyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one?
(1R,2R,3S,4S,6R)-3-(4-fluorobenzoyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one has a molecular weight of 262.24 g/mol, XLogP of 1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4S,6R)-3-(4-fluorobenzoyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one is sourced from PubChem (CID 98226326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).