(1R,8R,9R,10S)-11-oxotricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9,10-dicarboxylic acid

C14H12O5 — CID 98478382

IUPAC(1R,8R,9R,10S)-11-oxotricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9,10-dicarboxylic acid
SMILESO=C(O)[C@@H]1[C@H](C(=O)O)[C@H]2CC(=O)[C@H]1c1ccccc12
InChIInChI=1S/C14H12O5/c15-9-5-8-6-3-1-2-4-7(6)10(9)12(14(18)19)11(8)13(16)17/h1-4,8,10-12H,5H2,(H,16,17)(H,18,19)/t8-,10+,11+,12-/m0/s1
InChIKeyAXEBGCZYVSAZRU-GMNPVEAJSA-N
MW260.24 g/mol
LogP1.24
Rot. Bonds2

About (1R,8R,9R,10S)-11-oxotricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9,10-dicarboxylic acid

(1R,8R,9R,10S)-11-oxotricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9,10-dicarboxylic acid (PubChem CID 98478382) has the molecular formula C14H12O5 and a molecular weight of 260.24 g/mol. Its IUPAC name is (1R,8R,9R,10S)-11-oxotricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9,10-dicarboxylic acid.

Molecular Properties

Compound Name(1R,8R,9R,10S)-11-oxotricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9,10-dicarboxylic acid
PubChem CID98478382
Molecular FormulaC14H12O5
Molecular Weight260.24 g/mol
Exact Mass260.07
IUPAC Name(1R,8R,9R,10S)-11-oxotricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9,10-dicarboxylic acid
SMILESO=C(O)[C@@H]1[C@H](C(=O)O)[C@H]2CC(=O)[C@H]1c1ccccc12
InChIInChI=1S/C14H12O5/c15-9-5-8-6-3-1-2-4-7(6)10(9)12(14(18)19)11(8)13(16)17/h1-4,8,10-12H,5H2,(H,16,17)(H,18,19)/t8-,10+,11+,12-/m0/s1
InChIKeyAXEBGCZYVSAZRU-GMNPVEAJSA-N
XLogP1.24
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.24
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,8R,9S,10S)-11-oxotricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9,10-dicarboxylic acid
CID 99956888
(1S,8R)-11-oxotricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9,10-dicarboxylic acid
CID 44888706
11-oxo-4-(trifluoromethylsulfonyloxy)tricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylic acid
CID 22392720
(1S,3S)-1,3-diphenyl-2,3-dihydro-1H-indene-2-carboxylic acid
CID 70130242
(1R,8S,9R,13R)-11-oxatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
CID 98519836
(1S,8R,9R,13S)-11-oxatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
CID 10083080
tricyclo[5.4.0.02,6]undeca-1(11),7,9-trien-3-one
CID 130027584
(15R,16S)-16-cyclohexyloxycarbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
CID 6989832
16-ethoxytetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
CID 70198624
11-(4-acetylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
CID 51064273
2a,8b-dihydro-2H-cyclobuta[a]naphthalene-1,3,4-trione
CID 102478924
3-(3-carboxy-5,7-dioxobicyclo[2.2.2]octane-2-carbonyl)oxycarbonyl-5,7-dioxobicyclo[2.2.2]octane-2-carboxylic acid
CID 21140128

Frequently Asked Questions

What is the IUPAC name of (1R,8R,9R,10S)-11-oxotricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9,10-dicarboxylic acid?
The IUPAC name of (1R,8R,9R,10S)-11-oxotricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9,10-dicarboxylic acid (CID 98478382) is (1R,8R,9R,10S)-11-oxotricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9,10-dicarboxylic acid.
What is the SMILES notation for (1R,8R,9R,10S)-11-oxotricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9,10-dicarboxylic acid?
The canonical SMILES for (1R,8R,9R,10S)-11-oxotricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9,10-dicarboxylic acid is O=C(O)[C@@H]1[C@H](C(=O)O)[C@H]2CC(=O)[C@H]1c1ccccc12.
What is the InChIKey of (1R,8R,9R,10S)-11-oxotricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9,10-dicarboxylic acid?
The InChIKey is AXEBGCZYVSAZRU-GMNPVEAJSA-N. The full InChI is InChI=1S/C14H12O5/c15-9-5-8-6-3-1-2-4-7(6)10(9)12(14(18)19)11(8)13(16)17/h1-4,8,10-12H,5H2,(H,16,17)(H,18,19)/t8-,10+,11+,12-/m0/s1.
What are the key properties of (1R,8R,9R,10S)-11-oxotricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9,10-dicarboxylic acid?
(1R,8R,9R,10S)-11-oxotricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9,10-dicarboxylic acid has a molecular weight of 260.24 g/mol, XLogP of 1.24, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R,9R,10S)-11-oxotricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9,10-dicarboxylic acid is sourced from PubChem (CID 98478382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).