[(1R,2R,3R)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxycyclopentyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

C23H22O9 — CID 53496254

About [(1R,2R,3R)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxycyclopentyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

[(1R,2R,3R)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxycyclopentyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 53496254) has the molecular formula C23H22O9 and a molecular weight of 442.42 g/mol. Its IUPAC name is [(1R,2R,3R)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxycyclopentyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(1R,2R,3R)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxycyclopentyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• PubChem CID: 53496254
• Molecular Formula: C23H22O9
• Molecular Weight: 442.42 g/mol
• Exact Mass: 442.13
• IUPAC Name: [(1R,2R,3R)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxycyclopentyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES: O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1[C@H](O)CC[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1
• InChI: InChI=1S/C23H22O9/c24-15-5-1-13(11-18(15)27)3-9-21(29)31-20-8-7-17(26)23(20)32-22(30)10-4-14-2-6-16(25)19(28)12-14/h1-6,9-12,17,20,23-28H,7-8H2/b9-3+,10-4+/t17-,20-,23-/m1/s1
• InChIKey: GKHOGRMKNUUWFH-RXBUKYKGSA-N
• XLogP: 2.21
• TPSA: 153.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.42
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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 [(1R,2R,3R)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxycyclopentyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?

The IUPAC name of [(1R,2R,3R)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxycyclopentyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 53496254) is [(1R,2R,3R)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxycyclopentyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [(1R,2R,3R)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxycyclopentyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?

The canonical SMILES for [(1R,2R,3R)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxycyclopentyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1[C@H](O)CC[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1.

What is the InChIKey of [(1R,2R,3R)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxycyclopentyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?

The InChIKey is GKHOGRMKNUUWFH-RXBUKYKGSA-N. The full InChI is InChI=1S/C23H22O9/c24-15-5-1-13(11-18(15)27)3-9-21(29)31-20-8-7-17(26)23(20)32-22(30)10-4-14-2-6-16(25)19(28)12-14/h1-6,9-12,17,20,23-28H,7-8H2/b9-3+,10-4+/t17-,20-,23-/m1/s1.

What are the key properties of [(1R,2R,3R)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxycyclopentyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?

[(1R,2R,3R)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxycyclopentyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 442.42 g/mol, XLogP of 2.21, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,3R)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxycyclopentyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 53496254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).