(1R,2S,3R,4R,5S,7R)-2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4-hydroxy-7-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid

C26H24O14 — CID 162997870

IUPAC(1R,2S,3R,4R,5S,7R)-2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4-hydroxy-7-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid
SMILESO=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1[C@H](OC(=O)C=Cc2ccc(O)c(O)c2)[C@@H](O)[C@@]2(C(=O)O)O[C@@H]1[C@@H](CO)O2
InChIInChI=1S/C26H24O14/c27-11-18-21-22(37-19(32)7-3-12-1-5-14(28)16(30)9-12)23(24(34)26(39-18,40-21)25(35)36)38-20(33)8-4-13-2-6-15(29)17(31)10-13/h1-10,18,21-24,27-31,34H,11H2,(H,35,36)/t18-,21-,22+,23+,24-,26+/m1/s1
InChIKeyGQZSWAUXOGYGQA-QNRYKDJOSA-N
MW560.46 g/mol
LogP-0.01
Rot. Bonds8

About (1R,2S,3R,4R,5S,7R)-2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4-hydroxy-7-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid

(1R,2S,3R,4R,5S,7R)-2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4-hydroxy-7-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid (PubChem CID 162997870) has the molecular formula C26H24O14 and a molecular weight of 560.46 g/mol. Its IUPAC name is (1R,2S,3R,4R,5S,7R)-2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4-hydroxy-7-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,4R,5S,7R)-2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4-hydroxy-7-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid
PubChem CID162997870
Molecular FormulaC26H24O14
Molecular Weight560.46 g/mol
Exact Mass560.12
IUPAC Name(1R,2S,3R,4R,5S,7R)-2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4-hydroxy-7-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid
SMILESO=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1[C@H](OC(=O)C=Cc2ccc(O)c(O)c2)[C@@H](O)[C@@]2(C(=O)O)O[C@@H]1[C@@H](CO)O2
InChIInChI=1S/C26H24O14/c27-11-18-21-22(37-19(32)7-3-12-1-5-14(28)16(30)9-12)23(24(34)26(39-18,40-21)25(35)36)38-20(33)8-4-13-2-6-15(29)17(31)10-13/h1-10,18,21-24,27-31,34H,11H2,(H,35,36)/t18-,21-,22+,23+,24-,26+/m1/s1
InChIKeyGQZSWAUXOGYGQA-QNRYKDJOSA-N
XLogP-0.01
TPSA229.74 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500560.46
LogP ≤ 5-0.01
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (1R,2S,3R,4R,5S,7R)-2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4-hydroxy-7-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-5-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 (1R,2S,3R,4R,5S,7R)-2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4-hydroxy-7-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid?
The IUPAC name of (1R,2S,3R,4R,5S,7R)-2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4-hydroxy-7-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid (CID 162997870) is (1R,2S,3R,4R,5S,7R)-2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4-hydroxy-7-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid.
What is the SMILES notation for (1R,2S,3R,4R,5S,7R)-2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4-hydroxy-7-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid?
The canonical SMILES for (1R,2S,3R,4R,5S,7R)-2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4-hydroxy-7-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid is O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1[C@H](OC(=O)C=Cc2ccc(O)c(O)c2)[C@@H](O)[C@@]2(C(=O)O)O[C@@H]1[C@@H](CO)O2.
What is the InChIKey of (1R,2S,3R,4R,5S,7R)-2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4-hydroxy-7-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid?
The InChIKey is GQZSWAUXOGYGQA-QNRYKDJOSA-N. The full InChI is InChI=1S/C26H24O14/c27-11-18-21-22(37-19(32)7-3-12-1-5-14(28)16(30)9-12)23(24(34)26(39-18,40-21)25(35)36)38-20(33)8-4-13-2-6-15(29)17(31)10-13/h1-10,18,21-24,27-31,34H,11H2,(H,35,36)/t18-,21-,22+,23+,24-,26+/m1/s1.
What are the key properties of (1R,2S,3R,4R,5S,7R)-2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4-hydroxy-7-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid?
(1R,2S,3R,4R,5S,7R)-2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4-hydroxy-7-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid has a molecular weight of 560.46 g/mol, XLogP of -0.01, 8 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R,5S,7R)-2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4-hydroxy-7-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid is sourced from PubChem (CID 162997870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).