3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,2,2-trihydroxycyclohexane-1-carboxylic acid

C16H18O9 — CID 68828131

IUPAC3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,2,2-trihydroxycyclohexane-1-carboxylic acid
SMILESO=C(/C=C/c1ccc(O)c(O)c1)OC1CCCC(O)(C(=O)O)C1(O)O
InChIInChI=1S/C16H18O9/c17-10-5-3-9(8-11(10)18)4-6-13(19)25-12-2-1-7-15(22,14(20)21)16(12,23)24/h3-6,8,12,17-18,22-24H,1-2,7H2,(H,20,21)/b6-4+
InChIKeyAFGXBYVAVAIESD-GQCTYLIASA-N
MW354.31 g/mol
LogP-0.30
Rot. Bonds4

About 3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,2,2-trihydroxycyclohexane-1-carboxylic acid

3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,2,2-trihydroxycyclohexane-1-carboxylic acid (PubChem CID 68828131) has the molecular formula C16H18O9 and a molecular weight of 354.31 g/mol. Its IUPAC name is 3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,2,2-trihydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,2,2-trihydroxycyclohexane-1-carboxylic acid
PubChem CID68828131
Molecular FormulaC16H18O9
Molecular Weight354.31 g/mol
Exact Mass354.10
IUPAC Name3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,2,2-trihydroxycyclohexane-1-carboxylic acid
SMILESO=C(/C=C/c1ccc(O)c(O)c1)OC1CCCC(O)(C(=O)O)C1(O)O
InChIInChI=1S/C16H18O9/c17-10-5-3-9(8-11(10)18)4-6-13(19)25-12-2-1-7-15(22,14(20)21)16(12,23)24/h3-6,8,12,17-18,22-24H,1-2,7H2,(H,20,21)/b6-4+
InChIKeyAFGXBYVAVAIESD-GQCTYLIASA-N
XLogP-0.30
TPSA164.75 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.31
LogP ≤ 5-0.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,2,2-trihydroxycyclohexane-1-carboxylic acid?
The IUPAC name of 3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,2,2-trihydroxycyclohexane-1-carboxylic acid (CID 68828131) is 3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,2,2-trihydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,2,2-trihydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,2,2-trihydroxycyclohexane-1-carboxylic acid is O=C(/C=C/c1ccc(O)c(O)c1)OC1CCCC(O)(C(=O)O)C1(O)O.
What is the InChIKey of 3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,2,2-trihydroxycyclohexane-1-carboxylic acid?
The InChIKey is AFGXBYVAVAIESD-GQCTYLIASA-N. The full InChI is InChI=1S/C16H18O9/c17-10-5-3-9(8-11(10)18)4-6-13(19)25-12-2-1-7-15(22,14(20)21)16(12,23)24/h3-6,8,12,17-18,22-24H,1-2,7H2,(H,20,21)/b6-4+.
What are the key properties of 3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,2,2-trihydroxycyclohexane-1-carboxylic acid?
3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,2,2-trihydroxycyclohexane-1-carboxylic acid has a molecular weight of 354.31 g/mol, XLogP of -0.30, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,2,2-trihydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 68828131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).