(2S,3S,5R,6S)-1,7-dichloro-4-methylbicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylic acid

C13H12Cl2O8 — CID 7302443

IUPAC(2S,3S,5R,6S)-1,7-dichloro-4-methylbicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylic acid
SMILESCC12C=C(Cl)C(Cl)([C@H](C(=O)O)[C@H]1C(=O)O)[C@H](C(=O)O)[C@@H]2C(=O)O
InChIInChI=1S/C13H12Cl2O8/c1-12-2-3(14)13(15,6(10(20)21)4(12)8(16)17)7(11(22)23)5(12)9(18)19/h2,4-7H,1H3,(H,16,17)(H,18,19)(H,20,21)(H,22,23)/t4-,5+,6-,7-,12?,13?/m0/s1
InChIKeyGAUWFYWDNGIVSY-SJCWSRECSA-N
MW367.14 g/mol
LogP0.92
Rot. Bonds4

About (2S,3S,5R,6S)-1,7-dichloro-4-methylbicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylic acid

(2S,3S,5R,6S)-1,7-dichloro-4-methylbicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylic acid (PubChem CID 7302443) has the molecular formula C13H12Cl2O8 and a molecular weight of 367.14 g/mol. Its IUPAC name is (2S,3S,5R,6S)-1,7-dichloro-4-methylbicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylic acid.

Molecular Properties

Compound Name(2S,3S,5R,6S)-1,7-dichloro-4-methylbicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylic acid
PubChem CID7302443
Molecular FormulaC13H12Cl2O8
Molecular Weight367.14 g/mol
Exact Mass365.99
IUPAC Name(2S,3S,5R,6S)-1,7-dichloro-4-methylbicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylic acid
SMILESCC12C=C(Cl)C(Cl)([C@H](C(=O)O)[C@H]1C(=O)O)[C@H](C(=O)O)[C@@H]2C(=O)O
InChIInChI=1S/C13H12Cl2O8/c1-12-2-3(14)13(15,6(10(20)21)4(12)8(16)17)7(11(22)23)5(12)9(18)19/h2,4-7H,1H3,(H,16,17)(H,18,19)(H,20,21)(H,22,23)/t4-,5+,6-,7-,12?,13?/m0/s1
InChIKeyGAUWFYWDNGIVSY-SJCWSRECSA-N
XLogP0.92
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.14
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R,6S)-1,7-dichloro-4-methylbicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylic acid?
The IUPAC name of (2S,3S,5R,6S)-1,7-dichloro-4-methylbicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylic acid (CID 7302443) is (2S,3S,5R,6S)-1,7-dichloro-4-methylbicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylic acid.
What is the SMILES notation for (2S,3S,5R,6S)-1,7-dichloro-4-methylbicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylic acid?
The canonical SMILES for (2S,3S,5R,6S)-1,7-dichloro-4-methylbicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylic acid is CC12C=C(Cl)C(Cl)([C@H](C(=O)O)[C@H]1C(=O)O)[C@H](C(=O)O)[C@@H]2C(=O)O.
What is the InChIKey of (2S,3S,5R,6S)-1,7-dichloro-4-methylbicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylic acid?
The InChIKey is GAUWFYWDNGIVSY-SJCWSRECSA-N. The full InChI is InChI=1S/C13H12Cl2O8/c1-12-2-3(14)13(15,6(10(20)21)4(12)8(16)17)7(11(22)23)5(12)9(18)19/h2,4-7H,1H3,(H,16,17)(H,18,19)(H,20,21)(H,22,23)/t4-,5+,6-,7-,12?,13?/m0/s1.
What are the key properties of (2S,3S,5R,6S)-1,7-dichloro-4-methylbicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylic acid?
(2S,3S,5R,6S)-1,7-dichloro-4-methylbicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylic acid has a molecular weight of 367.14 g/mol, XLogP of 0.92, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R,6S)-1,7-dichloro-4-methylbicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylic acid is sourced from PubChem (CID 7302443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).