CID 20789711

C13H12O4W — CID 20789711

IUPAC—
SMILESO=C1CC2(CC3OC2C2[CH-]C=C[CH-]C32)C(=O)O1.[W+2]
InChIInChI=1S/C13H12O4.W/c14-10-6-13(12(15)17-10)5-9-7-3-1-2-4-8(7)11(13)16-9;/h1-4,7-9,11H,5-6H2;/q-2;+2
InChIKeyHRQJXIXCZHXIJW-UHFFFAOYSA-N
MW416.08 g/mol
LogP0.83
Rot. Bonds

About CID 20789711

CID 20789711 (PubChem CID 20789711) has the molecular formula C13H12O4W and a molecular weight of 416.08 g/mol.

Molecular Properties

Compound NameCID 20789711
PubChem CID20789711
Molecular FormulaC13H12O4W
Molecular Weight416.08 g/mol
Exact Mass416.02
IUPAC Name—
SMILESO=C1CC2(CC3OC2C2[CH-]C=C[CH-]C32)C(=O)O1.[W+2]
InChIInChI=1S/C13H12O4.W/c14-10-6-13(12(15)17-10)5-9-7-3-1-2-4-8(7)11(13)16-9;/h1-4,7-9,11H,5-6H2;/q-2;+2
InChIKeyHRQJXIXCZHXIJW-UHFFFAOYSA-N
XLogP0.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.08
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

4-(Trifluoromethyl)-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
CID 118231086
4-Fluoro-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
CID 118231092
11,12-Dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
CID 20686278
3-Hydroxypropyl 11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 20686279
11,14,15-Trioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
CID 20686293
11,12-Dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylic acid
CID 20686295
4-Methyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
CID 20686327
Tert-butyl 4-methyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 20686328
Tert-butyl 11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 20686356
5-Methoxycarbonyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
CID 20686371
Spiro[11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9,4'-oxolane]-2'-one
CID 20789709
Spiro[11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9,3'-oxolane]-2',5'-dione
CID 20789710

Frequently Asked Questions

What is the IUPAC name of CID 20789711?
The IUPAC name of CID 20789711 (CID 20789711) is not available.
What is the SMILES notation for CID 20789711?
The canonical SMILES for CID 20789711 is O=C1CC2(CC3OC2C2[CH-]C=C[CH-]C32)C(=O)O1.[W+2].
What is the InChIKey of CID 20789711?
The InChIKey is HRQJXIXCZHXIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4.W/c14-10-6-13(12(15)17-10)5-9-7-3-1-2-4-8(7)11(13)16-9;/h1-4,7-9,11H,5-6H2;/q-2;+2.
What are the key properties of CID 20789711?
CID 20789711 has a molecular weight of 416.08 g/mol, XLogP of 0.83, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 20789711 is sourced from PubChem (CID 20789711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).