(1S,3R,4R,5R)-4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,3-dihydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid

C26H26O12 — CID 162927383

About (1S,3R,4R,5R)-4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,3-dihydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid

(1S,3R,4R,5R)-4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,3-dihydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid (PubChem CID 162927383) has the molecular formula C26H26O12 and a molecular weight of 530.48 g/mol. Its IUPAC name is (1S,3R,4R,5R)-4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,3-dihydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1S,3R,4R,5R)-4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,3-dihydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid
• PubChem CID: 162927383
• Molecular Formula: C26H26O12
• Molecular Weight: 530.48 g/mol
• Exact Mass: 530.14
• IUPAC Name: (1S,3R,4R,5R)-4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,3-dihydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid
• SMILES: COc1cc(C=CC(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)C=Cc2ccc(O)c(O)c2)ccc1O
• InChI: InChI=1S/C26H26O12/c1-36-20-11-15(3-7-17(20)28)5-8-22(31)37-21-13-26(35,25(33)34)12-19(30)24(21)38-23(32)9-4-14-2-6-16(27)18(29)10-14/h2-11,19,21,24,27-30,35H,12-13H2,1H3,(H,33,34)/t19-,21-,24-,26+/m1/s1
• InChIKey: SDMADMBVKYOYQN-UNMCOINBSA-N
• XLogP: 1.33
• TPSA: 200.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	530.48
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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'}

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,5R)-4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,3-dihydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid?

The IUPAC name of (1S,3R,4R,5R)-4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,3-dihydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid (CID 162927383) is (1S,3R,4R,5R)-4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,3-dihydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid.

What is the SMILES notation for (1S,3R,4R,5R)-4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,3-dihydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid?

The canonical SMILES for (1S,3R,4R,5R)-4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,3-dihydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid is COc1cc(C=CC(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)C=Cc2ccc(O)c(O)c2)ccc1O.

What is the InChIKey of (1S,3R,4R,5R)-4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,3-dihydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid?

The InChIKey is SDMADMBVKYOYQN-UNMCOINBSA-N. The full InChI is InChI=1S/C26H26O12/c1-36-20-11-15(3-7-17(20)28)5-8-22(31)37-21-13-26(35,25(33)34)12-19(30)24(21)38-23(32)9-4-14-2-6-16(27)18(29)10-14/h2-11,19,21,24,27-30,35H,12-13H2,1H3,(H,33,34)/t19-,21-,24-,26+/m1/s1.

What are the key properties of (1S,3R,4R,5R)-4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,3-dihydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid?

(1S,3R,4R,5R)-4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,3-dihydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid has a molecular weight of 530.48 g/mol, XLogP of 1.33, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,4R,5R)-4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,3-dihydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 162927383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).