3,4-dihydroxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-1-[(Z)-3-pyrimidin-5-ylprop-2-enoxy]cyclohexane-1-carboxylic acid

C24H26N2O8 — CID 142644010

IUPAC3,4-dihydroxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-1-[(Z)-3-pyrimidin-5-ylprop-2-enoxy]cyclohexane-1-carboxylic acid
SMILESCOc1ccc(/C=C/C(=O)OC2CC(OC/C=C\c3cncnc3)(C(=O)O)CC(O)C2O)cc1
InChIInChI=1S/C24H26N2O8/c1-32-18-7-4-16(5-8-18)6-9-21(28)34-20-12-24(23(30)31,11-19(27)22(20)29)33-10-2-3-17-13-25-15-26-14-17/h2-9,13-15,19-20,22,27,29H,10-12H2,1H3,(H,30,31)/b3-2-,9-6+
InChIKeyRBNAFSVPVLJJTI-NRNOEJAFSA-N
MW470.48 g/mol
LogP1.48
Rot. Bonds9

About 3,4-dihydroxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-1-[(Z)-3-pyrimidin-5-ylprop-2-enoxy]cyclohexane-1-carboxylic acid

3,4-dihydroxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-1-[(Z)-3-pyrimidin-5-ylprop-2-enoxy]cyclohexane-1-carboxylic acid (PubChem CID 142644010) has the molecular formula C24H26N2O8 and a molecular weight of 470.48 g/mol. Its IUPAC name is 3,4-dihydroxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-1-[(Z)-3-pyrimidin-5-ylprop-2-enoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3,4-dihydroxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-1-[(Z)-3-pyrimidin-5-ylprop-2-enoxy]cyclohexane-1-carboxylic acid
PubChem CID142644010
Molecular FormulaC24H26N2O8
Molecular Weight470.48 g/mol
Exact Mass470.17
IUPAC Name3,4-dihydroxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-1-[(Z)-3-pyrimidin-5-ylprop-2-enoxy]cyclohexane-1-carboxylic acid
SMILESCOc1ccc(/C=C/C(=O)OC2CC(OC/C=C\c3cncnc3)(C(=O)O)CC(O)C2O)cc1
InChIInChI=1S/C24H26N2O8/c1-32-18-7-4-16(5-8-18)6-9-21(28)34-20-12-24(23(30)31,11-19(27)22(20)29)33-10-2-3-17-13-25-15-26-14-17/h2-9,13-15,19-20,22,27,29H,10-12H2,1H3,(H,30,31)/b3-2-,9-6+
InChIKeyRBNAFSVPVLJJTI-NRNOEJAFSA-N
XLogP1.48
TPSA148.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.48
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3,4-dihydroxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-1-[(Z)-3-pyrimidin-5-ylprop-2-enoxy]cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-1-[(Z)-3-pyrimidin-5-ylprop-2-enoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 3,4-dihydroxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-1-[(Z)-3-pyrimidin-5-ylprop-2-enoxy]cyclohexane-1-carboxylic acid (CID 142644010) is 3,4-dihydroxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-1-[(Z)-3-pyrimidin-5-ylprop-2-enoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3,4-dihydroxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-1-[(Z)-3-pyrimidin-5-ylprop-2-enoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3,4-dihydroxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-1-[(Z)-3-pyrimidin-5-ylprop-2-enoxy]cyclohexane-1-carboxylic acid is COc1ccc(/C=C/C(=O)OC2CC(OC/C=C\c3cncnc3)(C(=O)O)CC(O)C2O)cc1.
What is the InChIKey of 3,4-dihydroxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-1-[(Z)-3-pyrimidin-5-ylprop-2-enoxy]cyclohexane-1-carboxylic acid?
The InChIKey is RBNAFSVPVLJJTI-NRNOEJAFSA-N. The full InChI is InChI=1S/C24H26N2O8/c1-32-18-7-4-16(5-8-18)6-9-21(28)34-20-12-24(23(30)31,11-19(27)22(20)29)33-10-2-3-17-13-25-15-26-14-17/h2-9,13-15,19-20,22,27,29H,10-12H2,1H3,(H,30,31)/b3-2-,9-6+.
What are the key properties of 3,4-dihydroxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-1-[(Z)-3-pyrimidin-5-ylprop-2-enoxy]cyclohexane-1-carboxylic acid?
3,4-dihydroxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-1-[(Z)-3-pyrimidin-5-ylprop-2-enoxy]cyclohexane-1-carboxylic acid has a molecular weight of 470.48 g/mol, XLogP of 1.48, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-1-[(Z)-3-pyrimidin-5-ylprop-2-enoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 142644010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).