(1S,3R,4R)-4-[(E)-3-[5a-(3,4-dihydroxyphenyl)-1,3,11a-trihydroxy-12-oxochromeno[3,2-b][1,4]benzodioxin-9-yl]prop-2-enoyl]oxy-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxycyclohexane-1-carboxylic acid

C40H32O19 — CID 143968863

About (1S,3R,4R)-4-[(E)-3-[5a-(3,4-dihydroxyphenyl)-1,3,11a-trihydroxy-12-oxochromeno[3,2-b][1,4]benzodioxin-9-yl]prop-2-enoyl]oxy-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxycyclohexane-1-carboxylic acid

(1S,3R,4R)-4-[(E)-3-[5a-(3,4-dihydroxyphenyl)-1,3,11a-trihydroxy-12-oxochromeno[3,2-b][1,4]benzodioxin-9-yl]prop-2-enoyl]oxy-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxycyclohexane-1-carboxylic acid (PubChem CID 143968863) has the molecular formula C40H32O19 and a molecular weight of 816.68 g/mol. Its IUPAC name is (1S,3R,4R)-4-[(E)-3-[5a-(3,4-dihydroxyphenyl)-1,3,11a-trihydroxy-12-oxochromeno[3,2-b][1,4]benzodioxin-9-yl]prop-2-enoyl]oxy-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxycyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1S,3R,4R)-4-[(E)-3-[5a-(3,4-dihydroxyphenyl)-1,3,11a-trihydroxy-12-oxochromeno[3,2-b][1,4]benzodioxin-9-yl]prop-2-enoyl]oxy-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxycyclohexane-1-carboxylic acid
• PubChem CID: 143968863
• Molecular Formula: C40H32O19
• Molecular Weight: 816.68 g/mol
• Exact Mass: 816.15
• IUPAC Name: (1S,3R,4R)-4-[(E)-3-[5a-(3,4-dihydroxyphenyl)-1,3,11a-trihydroxy-12-oxochromeno[3,2-b][1,4]benzodioxin-9-yl]prop-2-enoyl]oxy-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxycyclohexane-1-carboxylic acid
• SMILES: O=C(/C=C/c1ccc2c(c1)OC1(O)C(=O)c3c(O)cc(O)cc3OC1(c1ccc(O)c(O)c1)O2)O[C@@H]1C(O)C[C@@](O)(C(=O)O)C[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1
• InChI: InChI=1S/C40H32O19/c41-21-14-26(46)34-30(15-21)59-40(20-5-7-23(43)25(45)13-20)39(54,36(34)50)57-29-12-19(2-8-28(29)58-40)4-10-33(49)56-35-27(47)16-38(53,37(51)52)17-31(35)55-32(48)9-3-18-1-6-22(42)24(44)11-18/h1-15,27,31,35,41-47,53-54H,16-17H2,(H,51,52)/b9-3+,10-4+/t27?,31-,35-,38+,39?,40?/m1/s1
• InChIKey: RLBGQGUMUHAYIP-VGQOTXAISA-N
• XLogP: 2.03
• TPSA: 316.73 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	816.68
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

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)-4-[(E)-3-[5a-(3,4-dihydroxyphenyl)-1,3,11a-trihydroxy-12-oxochromeno[3,2-b][1,4]benzodioxin-9-yl]prop-2-enoyl]oxy-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxycyclohexane-1-carboxylic acid?

The IUPAC name of (1S,3R,4R)-4-[(E)-3-[5a-(3,4-dihydroxyphenyl)-1,3,11a-trihydroxy-12-oxochromeno[3,2-b][1,4]benzodioxin-9-yl]prop-2-enoyl]oxy-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxycyclohexane-1-carboxylic acid (CID 143968863) is (1S,3R,4R)-4-[(E)-3-[5a-(3,4-dihydroxyphenyl)-1,3,11a-trihydroxy-12-oxochromeno[3,2-b][1,4]benzodioxin-9-yl]prop-2-enoyl]oxy-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxycyclohexane-1-carboxylic acid.

What is the SMILES notation for (1S,3R,4R)-4-[(E)-3-[5a-(3,4-dihydroxyphenyl)-1,3,11a-trihydroxy-12-oxochromeno[3,2-b][1,4]benzodioxin-9-yl]prop-2-enoyl]oxy-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxycyclohexane-1-carboxylic acid?

The canonical SMILES for (1S,3R,4R)-4-[(E)-3-[5a-(3,4-dihydroxyphenyl)-1,3,11a-trihydroxy-12-oxochromeno[3,2-b][1,4]benzodioxin-9-yl]prop-2-enoyl]oxy-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxycyclohexane-1-carboxylic acid is O=C(/C=C/c1ccc2c(c1)OC1(O)C(=O)c3c(O)cc(O)cc3OC1(c1ccc(O)c(O)c1)O2)O[C@@H]1C(O)C[C@@](O)(C(=O)O)C[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1.

What is the InChIKey of (1S,3R,4R)-4-[(E)-3-[5a-(3,4-dihydroxyphenyl)-1,3,11a-trihydroxy-12-oxochromeno[3,2-b][1,4]benzodioxin-9-yl]prop-2-enoyl]oxy-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxycyclohexane-1-carboxylic acid?

The InChIKey is RLBGQGUMUHAYIP-VGQOTXAISA-N. The full InChI is InChI=1S/C40H32O19/c41-21-14-26(46)34-30(15-21)59-40(20-5-7-23(43)25(45)13-20)39(54,36(34)50)57-29-12-19(2-8-28(29)58-40)4-10-33(49)56-35-27(47)16-38(53,37(51)52)17-31(35)55-32(48)9-3-18-1-6-22(42)24(44)11-18/h1-15,27,31,35,41-47,53-54H,16-17H2,(H,51,52)/b9-3+,10-4+/t27?,31-,35-,38+,39?,40?/m1/s1.

What are the key properties of (1S,3R,4R)-4-[(E)-3-[5a-(3,4-dihydroxyphenyl)-1,3,11a-trihydroxy-12-oxochromeno[3,2-b][1,4]benzodioxin-9-yl]prop-2-enoyl]oxy-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxycyclohexane-1-carboxylic acid?

(1S,3R,4R)-4-[(E)-3-[5a-(3,4-dihydroxyphenyl)-1,3,11a-trihydroxy-12-oxochromeno[3,2-b][1,4]benzodioxin-9-yl]prop-2-enoyl]oxy-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxycyclohexane-1-carboxylic acid has a molecular weight of 816.68 g/mol, XLogP of 2.03, 8 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,4R)-4-[(E)-3-[5a-(3,4-dihydroxyphenyl)-1,3,11a-trihydroxy-12-oxochromeno[3,2-b][1,4]benzodioxin-9-yl]prop-2-enoyl]oxy-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 143968863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).