4,5-dihydroxy-3-(3,4,5-trihydroxycyclohexene-1-carbonyl)oxycyclohexene-1-carboxylic acid

C14H18O9 — CID 54169131

IUPAC4,5-dihydroxy-3-(3,4,5-trihydroxycyclohexene-1-carbonyl)oxycyclohexene-1-carboxylic acid
SMILESO=C(O)C1=CC(OC(=O)C2=CC(O)C(O)C(O)C2)C(O)C(O)C1
InChIInChI=1S/C14H18O9/c15-7-2-6(3-8(16)11(7)18)14(22)23-10-4-5(13(20)21)1-9(17)12(10)19/h2,4,7-12,15-19H,1,3H2,(H,20,21)
InChIKeyOTTYGVLWFPXWKW-UHFFFAOYSA-N
MW330.29 g/mol
LogP-2.55
Rot. Bonds3

About 4,5-dihydroxy-3-(3,4,5-trihydroxycyclohexene-1-carbonyl)oxycyclohexene-1-carboxylic acid

4,5-dihydroxy-3-(3,4,5-trihydroxycyclohexene-1-carbonyl)oxycyclohexene-1-carboxylic acid (PubChem CID 54169131) has the molecular formula C14H18O9 and a molecular weight of 330.29 g/mol. Its IUPAC name is 4,5-dihydroxy-3-(3,4,5-trihydroxycyclohexene-1-carbonyl)oxycyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name4,5-dihydroxy-3-(3,4,5-trihydroxycyclohexene-1-carbonyl)oxycyclohexene-1-carboxylic acid
PubChem CID54169131
Molecular FormulaC14H18O9
Molecular Weight330.29 g/mol
Exact Mass330.10
IUPAC Name4,5-dihydroxy-3-(3,4,5-trihydroxycyclohexene-1-carbonyl)oxycyclohexene-1-carboxylic acid
SMILESO=C(O)C1=CC(OC(=O)C2=CC(O)C(O)C(O)C2)C(O)C(O)C1
InChIInChI=1S/C14H18O9/c15-7-2-6(3-8(16)11(7)18)14(22)23-10-4-5(13(20)21)1-9(17)12(10)19/h2,4,7-12,15-19H,1,3H2,(H,20,21)
InChIKeyOTTYGVLWFPXWKW-UHFFFAOYSA-N
XLogP-2.55
TPSA164.75 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.29
LogP ≤ 5-2.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-3-(3,4,5-trihydroxycyclohexene-1-carbonyl)oxycyclohexene-1-carboxylic acid?
The IUPAC name of 4,5-dihydroxy-3-(3,4,5-trihydroxycyclohexene-1-carbonyl)oxycyclohexene-1-carboxylic acid (CID 54169131) is 4,5-dihydroxy-3-(3,4,5-trihydroxycyclohexene-1-carbonyl)oxycyclohexene-1-carboxylic acid.
What is the SMILES notation for 4,5-dihydroxy-3-(3,4,5-trihydroxycyclohexene-1-carbonyl)oxycyclohexene-1-carboxylic acid?
The canonical SMILES for 4,5-dihydroxy-3-(3,4,5-trihydroxycyclohexene-1-carbonyl)oxycyclohexene-1-carboxylic acid is O=C(O)C1=CC(OC(=O)C2=CC(O)C(O)C(O)C2)C(O)C(O)C1.
What is the InChIKey of 4,5-dihydroxy-3-(3,4,5-trihydroxycyclohexene-1-carbonyl)oxycyclohexene-1-carboxylic acid?
The InChIKey is OTTYGVLWFPXWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O9/c15-7-2-6(3-8(16)11(7)18)14(22)23-10-4-5(13(20)21)1-9(17)12(10)19/h2,4,7-12,15-19H,1,3H2,(H,20,21).
What are the key properties of 4,5-dihydroxy-3-(3,4,5-trihydroxycyclohexene-1-carbonyl)oxycyclohexene-1-carboxylic acid?
4,5-dihydroxy-3-(3,4,5-trihydroxycyclohexene-1-carbonyl)oxycyclohexene-1-carboxylic acid has a molecular weight of 330.29 g/mol, XLogP of -2.55, 3 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-3-(3,4,5-trihydroxycyclohexene-1-carbonyl)oxycyclohexene-1-carboxylic acid is sourced from PubChem (CID 54169131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).