4-hydroxy-11-hydroxyimino-10-propoxycarbonyltricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9-carboxylic acid

C17H19NO6 — CID 142150887

IUPAC4-hydroxy-11-hydroxyimino-10-propoxycarbonyltricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9-carboxylic acid
SMILESCCCOC(=O)C1C2C(=NO)CC(c3ccc(O)cc32)C1C(=O)O
InChIInChI=1S/C17H19NO6/c1-2-5-24-17(22)15-13-10-6-8(19)3-4-9(10)11(7-12(13)18-23)14(15)16(20)21/h3-4,6,11,13-15,19,23H,2,5,7H2,1H3,(H,20,21)
InChIKeyZUNBJWDMPMCIBI-UHFFFAOYSA-N
MW333.34 g/mol
LogP2.08
Rot. Bonds4

About 4-hydroxy-11-hydroxyimino-10-propoxycarbonyltricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9-carboxylic acid

4-hydroxy-11-hydroxyimino-10-propoxycarbonyltricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9-carboxylic acid (PubChem CID 142150887) has the molecular formula C17H19NO6 and a molecular weight of 333.34 g/mol. Its IUPAC name is 4-hydroxy-11-hydroxyimino-10-propoxycarbonyltricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-11-hydroxyimino-10-propoxycarbonyltricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9-carboxylic acid
PubChem CID142150887
Molecular FormulaC17H19NO6
Molecular Weight333.34 g/mol
Exact Mass333.12
IUPAC Name4-hydroxy-11-hydroxyimino-10-propoxycarbonyltricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9-carboxylic acid
SMILESCCCOC(=O)C1C2C(=NO)CC(c3ccc(O)cc32)C1C(=O)O
InChIInChI=1S/C17H19NO6/c1-2-5-24-17(22)15-13-10-6-8(19)3-4-9(10)11(7-12(13)18-23)14(15)16(20)21/h3-4,6,11,13-15,19,23H,2,5,7H2,1H3,(H,20,21)
InChIKeyZUNBJWDMPMCIBI-UHFFFAOYSA-N
XLogP2.08
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-11-hydroxyimino-10-propoxycarbonyltricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9-carboxylic acid?
The IUPAC name of 4-hydroxy-11-hydroxyimino-10-propoxycarbonyltricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9-carboxylic acid (CID 142150887) is 4-hydroxy-11-hydroxyimino-10-propoxycarbonyltricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9-carboxylic acid.
What is the SMILES notation for 4-hydroxy-11-hydroxyimino-10-propoxycarbonyltricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9-carboxylic acid?
The canonical SMILES for 4-hydroxy-11-hydroxyimino-10-propoxycarbonyltricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9-carboxylic acid is CCCOC(=O)C1C2C(=NO)CC(c3ccc(O)cc32)C1C(=O)O.
What is the InChIKey of 4-hydroxy-11-hydroxyimino-10-propoxycarbonyltricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9-carboxylic acid?
The InChIKey is ZUNBJWDMPMCIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO6/c1-2-5-24-17(22)15-13-10-6-8(19)3-4-9(10)11(7-12(13)18-23)14(15)16(20)21/h3-4,6,11,13-15,19,23H,2,5,7H2,1H3,(H,20,21).
What are the key properties of 4-hydroxy-11-hydroxyimino-10-propoxycarbonyltricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9-carboxylic acid?
4-hydroxy-11-hydroxyimino-10-propoxycarbonyltricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9-carboxylic acid has a molecular weight of 333.34 g/mol, XLogP of 2.08, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-11-hydroxyimino-10-propoxycarbonyltricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9-carboxylic acid is sourced from PubChem (CID 142150887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).