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

C15H14O4 — CID 11899397

IUPAC(1R,2S,3S,4S,6S)-3-(4-methylbenzoyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one
SMILESCc1ccc(C(=O)[C@@H]2[C@H]3C(=O)[C@H]4OC[C@H](O4)[C@@H]23)cc1
InChIInChI=1S/C15H14O4/c1-7-2-4-8(5-3-7)13(16)11-10-9-6-18-15(19-9)14(17)12(10)11/h2-5,9-12,15H,6H2,1H3/t9-,10-,11-,12-,15-/m0/s1
InChIKeyIWMIXZGEYZWXFT-VSBZFQJLSA-N
MW258.27 g/mol
LogP1.36
Rot. Bonds2

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

(1R,2S,3S,4S,6S)-3-(4-methylbenzoyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one (PubChem CID 11899397) has the molecular formula C15H14O4 and a molecular weight of 258.27 g/mol. Its IUPAC name is (1R,2S,3S,4S,6S)-3-(4-methylbenzoyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one.

Molecular Properties

Compound Name(1R,2S,3S,4S,6S)-3-(4-methylbenzoyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one
PubChem CID11899397
Molecular FormulaC15H14O4
Molecular Weight258.27 g/mol
Exact Mass258.09
IUPAC Name(1R,2S,3S,4S,6S)-3-(4-methylbenzoyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one
SMILESCc1ccc(C(=O)[C@@H]2[C@H]3C(=O)[C@H]4OC[C@H](O4)[C@@H]23)cc1
InChIInChI=1S/C15H14O4/c1-7-2-4-8(5-3-7)13(16)11-10-9-6-18-15(19-9)14(17)12(10)11/h2-5,9-12,15H,6H2,1H3/t9-,10-,11-,12-,15-/m0/s1
InChIKeyIWMIXZGEYZWXFT-VSBZFQJLSA-N
XLogP1.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,2S,3S,4S,6S)-3-(4-bromobenzoyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one
CID 124909326
(1S,2S,3R,4S,6R)-3-(4-fluorobenzoyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one
CID 39409857
(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,2S,3S,4S,6R)-3-(cyclopropanecarbonyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one
CID 101432162
(2R,3S,13R,14S)-3-(2,4-dimethylbenzoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one
CID 23907880
(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
(4-methylphenyl)-(oxetan-2-yl)methanone
CID 144956572
(2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl) 4-methylbenzoate
CID 22910957

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4S,6S)-3-(4-methylbenzoyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one?
The IUPAC name of (1R,2S,3S,4S,6S)-3-(4-methylbenzoyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one (CID 11899397) is (1R,2S,3S,4S,6S)-3-(4-methylbenzoyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one.
What is the SMILES notation for (1R,2S,3S,4S,6S)-3-(4-methylbenzoyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one?
The canonical SMILES for (1R,2S,3S,4S,6S)-3-(4-methylbenzoyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one is Cc1ccc(C(=O)[C@@H]2[C@H]3C(=O)[C@H]4OC[C@H](O4)[C@@H]23)cc1.
What is the InChIKey of (1R,2S,3S,4S,6S)-3-(4-methylbenzoyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one?
The InChIKey is IWMIXZGEYZWXFT-VSBZFQJLSA-N. The full InChI is InChI=1S/C15H14O4/c1-7-2-4-8(5-3-7)13(16)11-10-9-6-18-15(19-9)14(17)12(10)11/h2-5,9-12,15H,6H2,1H3/t9-,10-,11-,12-,15-/m0/s1.
What are the key properties of (1R,2S,3S,4S,6S)-3-(4-methylbenzoyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one?
(1R,2S,3S,4S,6S)-3-(4-methylbenzoyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one has a molecular weight of 258.27 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4S,6S)-3-(4-methylbenzoyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one is sourced from PubChem (CID 11899397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).