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

C14H11FO4 — CID 39409857

IUPAC(1S,2S,3R,4S,6R)-3-(4-fluorobenzoyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one
SMILESO=C1[C@@H]2OC[C@@H](O2)[C@@H]2[C@H]1[C@@H]2C(=O)c1ccc(F)cc1
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-/m1/s1
InChIKeyXLWJCKJOMYVUEB-AHMQBVQWSA-N
MW262.24 g/mol
LogP1.19
Rot. Bonds2

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

(1S,2S,3R,4S,6R)-3-(4-fluorobenzoyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one (PubChem CID 39409857) has the molecular formula C14H11FO4 and a molecular weight of 262.24 g/mol. Its IUPAC name is (1S,2S,3R,4S,6R)-3-(4-fluorobenzoyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one.

Molecular Properties

Compound Name(1S,2S,3R,4S,6R)-3-(4-fluorobenzoyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one
PubChem CID39409857
Molecular FormulaC14H11FO4
Molecular Weight262.24 g/mol
Exact Mass262.06
IUPAC Name(1S,2S,3R,4S,6R)-3-(4-fluorobenzoyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one
SMILESO=C1[C@@H]2OC[C@@H](O2)[C@@H]2[C@H]1[C@@H]2C(=O)c1ccc(F)cc1
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-/m1/s1
InChIKeyXLWJCKJOMYVUEB-AHMQBVQWSA-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

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Related Compounds

(1R,2S,3S,4S,6S)-3-(4-methylbenzoyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one
CID 11899397
(1S,2S,3S,4S,6R)-3-(4-bromobenzoyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one
CID 11921145
(1S,2R,3S,4S,6S)-3-(thiophene-2-carbonyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one
CID 124787347
(1S,2R,3R,13R,14R,16S)-3-(4-fluorobenzoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one
CID 98722449
(1R,2S,3S,13S,14R,16S)-3-(4-fluorobenzoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one
CID 11921140
(1S,2R,3R,13R,14R,16R)-3-(4-fluorobenzoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one
CID 11908377
3-(4-fluorobenzoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one
CID 3156274
N-[[(1S,2S,3S,4S,6S)-3-benzoyl-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-ylidene]amino]-3,5-dinitrobenzamide
CID 129437922
carbonic acid;cyclopropyl-(4-fluorophenyl)methanone
CID 70591136
(1S,2S,3S,13R,14R,16S)-3-(3,4-dimethoxybenzoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one
CID 129375213
3,5-dinitro-N-[(E)-[(1S,2S,3R,4R,6S)-3-(thiophene-2-carbonyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-ylidene]amino]benzamide
CID 124767452
(1S,2R,6S,7S,9R)-6-methyl-10,12-dioxatricyclo[7.2.1.02,7]dodec-4-en-8-one
CID 50897676

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4S,6R)-3-(4-fluorobenzoyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one?
The IUPAC name of (1S,2S,3R,4S,6R)-3-(4-fluorobenzoyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one (CID 39409857) is (1S,2S,3R,4S,6R)-3-(4-fluorobenzoyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one.
What is the SMILES notation for (1S,2S,3R,4S,6R)-3-(4-fluorobenzoyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one?
The canonical SMILES for (1S,2S,3R,4S,6R)-3-(4-fluorobenzoyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one is O=C1[C@@H]2OC[C@@H](O2)[C@@H]2[C@H]1[C@@H]2C(=O)c1ccc(F)cc1.
What is the InChIKey of (1S,2S,3R,4S,6R)-3-(4-fluorobenzoyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one?
The InChIKey is XLWJCKJOMYVUEB-AHMQBVQWSA-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-/m1/s1.
What are the key properties of (1S,2S,3R,4S,6R)-3-(4-fluorobenzoyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one?
(1S,2S,3R,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 (1S,2S,3R,4S,6R)-3-(4-fluorobenzoyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one is sourced from PubChem (CID 39409857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).