(2S,3S)-4-[(E)-3-[(1R)-1-carboxylato-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-enyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylate

C27H20O12-2 — CID 140785628

About (2S,3S)-4-[(E)-3-[(1R)-1-carboxylato-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-enyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylate

(2S,3S)-4-[(E)-3-[(1R)-1-carboxylato-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-enyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylate (PubChem CID 140785628) has the molecular formula C27H20O12-2 and a molecular weight of 536.45 g/mol. Its IUPAC name is (2S,3S)-4-[(E)-3-[(1R)-1-carboxylato-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-enyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylate.

Molecular Properties

• Compound Name: (2S,3S)-4-[(E)-3-[(1R)-1-carboxylato-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-enyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylate
• PubChem CID: 140785628
• Molecular Formula: C27H20O12-2
• Molecular Weight: 536.45 g/mol
• Exact Mass: 536.10
• IUPAC Name: (2S,3S)-4-[(E)-3-[(1R)-1-carboxylato-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-enyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylate
• SMILES: O=C(/C=C/c1ccc(O)c2c1[C@H](C(=O)[O-])[C@@H](c1ccc(O)c(O)c1)O2)O[C@H](Cc1ccc(O)c(O)c1)C(=O)[O-]
• InChI: InChI=1S/C27H22O12/c28-15-5-1-12(9-18(15)31)10-20(26(34)35)38-21(33)8-4-13-2-7-17(30)25-22(13)23(27(36)37)24(39-25)14-3-6-16(29)19(32)11-14/h1-9,11,20,23-24,28-32H,10H2,(H,34,35)(H,36,37)/p-2/b8-4+/t20-,23+,24-/m1/s1
• InChIKey: UJZQBMQZMKFSRV-RGKBJLTCSA-L
• XLogP: 0.10
• TPSA: 216.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.45
LogP ≤ 5	0.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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 (2S,3S)-4-[(E)-3-[(1R)-1-carboxylato-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-enyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylate?

The IUPAC name of (2S,3S)-4-[(E)-3-[(1R)-1-carboxylato-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-enyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylate (CID 140785628) is (2S,3S)-4-[(E)-3-[(1R)-1-carboxylato-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-enyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylate.

What is the SMILES notation for (2S,3S)-4-[(E)-3-[(1R)-1-carboxylato-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-enyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylate?

The canonical SMILES for (2S,3S)-4-[(E)-3-[(1R)-1-carboxylato-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-enyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylate is O=C(/C=C/c1ccc(O)c2c1[C@H](C(=O)[O-])[C@@H](c1ccc(O)c(O)c1)O2)O[C@H](Cc1ccc(O)c(O)c1)C(=O)[O-].

What is the InChIKey of (2S,3S)-4-[(E)-3-[(1R)-1-carboxylato-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-enyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylate?

The InChIKey is UJZQBMQZMKFSRV-RGKBJLTCSA-L. The full InChI is InChI=1S/C27H22O12/c28-15-5-1-12(9-18(15)31)10-20(26(34)35)38-21(33)8-4-13-2-7-17(30)25-22(13)23(27(36)37)24(39-25)14-3-6-16(29)19(32)11-14/h1-9,11,20,23-24,28-32H,10H2,(H,34,35)(H,36,37)/p-2/b8-4+/t20-,23+,24-/m1/s1.

What are the key properties of (2S,3S)-4-[(E)-3-[(1R)-1-carboxylato-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-enyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylate?

(2S,3S)-4-[(E)-3-[(1R)-1-carboxylato-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-enyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylate has a molecular weight of 536.45 g/mol, XLogP of 0.10, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-4-[(E)-3-[(1R)-1-carboxylato-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-enyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylate is sourced from PubChem (CID 140785628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).