(Z)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-2,6-dihydroxy-7-methoxy-7-oxohept-5-enoic acid

C26H24O14 — CID 16735596

About (Z)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-2,6-dihydroxy-7-methoxy-7-oxohept-5-enoic acid

(Z)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-2,6-dihydroxy-7-methoxy-7-oxohept-5-enoic acid (PubChem CID 16735596) has the molecular formula C26H24O14 and a molecular weight of 560.46 g/mol. Its IUPAC name is (Z)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-2,6-dihydroxy-7-methoxy-7-oxohept-5-enoic acid.

Molecular Properties

• Compound Name: (Z)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-2,6-dihydroxy-7-methoxy-7-oxohept-5-enoic acid
• PubChem CID: 16735596
• Molecular Formula: C26H24O14
• Molecular Weight: 560.46 g/mol
• Exact Mass: 560.12
• IUPAC Name: (Z)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-2,6-dihydroxy-7-methoxy-7-oxohept-5-enoic acid
• SMILES: COC(=O)/C(O)=C/C(OC(=O)/C=C/c1ccc(O)c(O)c1)C(OC(=O)/C=C/c1ccc(O)c(O)c1)C(O)C(=O)O
• InChI: InChI=1S/C26H24O14/c1-38-26(37)19(31)12-20(39-21(32)8-4-13-2-6-15(27)17(29)10-13)24(23(34)25(35)36)40-22(33)9-5-14-3-7-16(28)18(30)11-14/h2-12,20,23-24,27-31,34H,1H3,(H,35,36)/b8-4+,9-5+,19-12-
• InChIKey: VVCGWWNFYSGJNK-FXXPWKTBSA-N
• XLogP: 1.12
• TPSA: 237.58 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	560.46
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', '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 (Z)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-2,6-dihydroxy-7-methoxy-7-oxohept-5-enoic acid?

The IUPAC name of (Z)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-2,6-dihydroxy-7-methoxy-7-oxohept-5-enoic acid (CID 16735596) is (Z)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-2,6-dihydroxy-7-methoxy-7-oxohept-5-enoic acid.

What is the SMILES notation for (Z)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-2,6-dihydroxy-7-methoxy-7-oxohept-5-enoic acid?

The canonical SMILES for (Z)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-2,6-dihydroxy-7-methoxy-7-oxohept-5-enoic acid is COC(=O)/C(O)=C/C(OC(=O)/C=C/c1ccc(O)c(O)c1)C(OC(=O)/C=C/c1ccc(O)c(O)c1)C(O)C(=O)O.

What is the InChIKey of (Z)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-2,6-dihydroxy-7-methoxy-7-oxohept-5-enoic acid?

The InChIKey is VVCGWWNFYSGJNK-FXXPWKTBSA-N. The full InChI is InChI=1S/C26H24O14/c1-38-26(37)19(31)12-20(39-21(32)8-4-13-2-6-15(27)17(29)10-13)24(23(34)25(35)36)40-22(33)9-5-14-3-7-16(28)18(30)11-14/h2-12,20,23-24,27-31,34H,1H3,(H,35,36)/b8-4+,9-5+,19-12-.

What are the key properties of (Z)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-2,6-dihydroxy-7-methoxy-7-oxohept-5-enoic acid?

(Z)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-2,6-dihydroxy-7-methoxy-7-oxohept-5-enoic acid has a molecular weight of 560.46 g/mol, XLogP of 1.12, 11 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-2,6-dihydroxy-7-methoxy-7-oxohept-5-enoic acid is sourced from PubChem (CID 16735596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).