(2S)-3-(3,4-dihydroxyphenyl)-2-[(3S)-3-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3,4-dihydronaphthalene-2-carbonyl]oxypropanoic acid

C26H22O10 — CID 102232478

About (2S)-3-(3,4-dihydroxyphenyl)-2-[(3S)-3-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3,4-dihydronaphthalene-2-carbonyl]oxypropanoic acid

(2S)-3-(3,4-dihydroxyphenyl)-2-[(3S)-3-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3,4-dihydronaphthalene-2-carbonyl]oxypropanoic acid (PubChem CID 102232478) has the molecular formula C26H22O10 and a molecular weight of 494.45 g/mol. Its IUPAC name is (2S)-3-(3,4-dihydroxyphenyl)-2-[(3S)-3-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3,4-dihydronaphthalene-2-carbonyl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-3-(3,4-dihydroxyphenyl)-2-[(3S)-3-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3,4-dihydronaphthalene-2-carbonyl]oxypropanoic acid
• PubChem CID: 102232478
• Molecular Formula: C26H22O10
• Molecular Weight: 494.45 g/mol
• Exact Mass: 494.12
• IUPAC Name: (2S)-3-(3,4-dihydroxyphenyl)-2-[(3S)-3-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3,4-dihydronaphthalene-2-carbonyl]oxypropanoic acid
• SMILES: O=C(O[C@@H](Cc1ccc(O)c(O)c1)C(=O)O)C1=Cc2ccc(O)c(O)c2C[C@H]1c1ccc(O)c(O)c1
• InChI: InChI=1S/C26H22O10/c27-18-4-1-12(7-21(18)30)8-23(25(33)34)36-26(35)17-9-13-3-6-20(29)24(32)16(13)11-15(17)14-2-5-19(28)22(31)10-14/h1-7,9-10,15,23,27-32H,8,11H2,(H,33,34)/t15-,23-/m0/s1
• InChIKey: LVMDOOASNBVTDK-WNSKOXEYSA-N
• XLogP: 2.88
• TPSA: 184.98 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.45
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,4-dihydroxyphenyl)-2-[(3S)-3-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3,4-dihydronaphthalene-2-carbonyl]oxypropanoic acid?

The IUPAC name of (2S)-3-(3,4-dihydroxyphenyl)-2-[(3S)-3-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3,4-dihydronaphthalene-2-carbonyl]oxypropanoic acid (CID 102232478) is (2S)-3-(3,4-dihydroxyphenyl)-2-[(3S)-3-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3,4-dihydronaphthalene-2-carbonyl]oxypropanoic acid.

What is the SMILES notation for (2S)-3-(3,4-dihydroxyphenyl)-2-[(3S)-3-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3,4-dihydronaphthalene-2-carbonyl]oxypropanoic acid?

The canonical SMILES for (2S)-3-(3,4-dihydroxyphenyl)-2-[(3S)-3-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3,4-dihydronaphthalene-2-carbonyl]oxypropanoic acid is O=C(O[C@@H](Cc1ccc(O)c(O)c1)C(=O)O)C1=Cc2ccc(O)c(O)c2C[C@H]1c1ccc(O)c(O)c1.

What is the InChIKey of (2S)-3-(3,4-dihydroxyphenyl)-2-[(3S)-3-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3,4-dihydronaphthalene-2-carbonyl]oxypropanoic acid?

The InChIKey is LVMDOOASNBVTDK-WNSKOXEYSA-N. The full InChI is InChI=1S/C26H22O10/c27-18-4-1-12(7-21(18)30)8-23(25(33)34)36-26(35)17-9-13-3-6-20(29)24(32)16(13)11-15(17)14-2-5-19(28)22(31)10-14/h1-7,9-10,15,23,27-32H,8,11H2,(H,33,34)/t15-,23-/m0/s1.

What are the key properties of (2S)-3-(3,4-dihydroxyphenyl)-2-[(3S)-3-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3,4-dihydronaphthalene-2-carbonyl]oxypropanoic acid?

(2S)-3-(3,4-dihydroxyphenyl)-2-[(3S)-3-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3,4-dihydronaphthalene-2-carbonyl]oxypropanoic acid has a molecular weight of 494.45 g/mol, XLogP of 2.88, 6 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(3,4-dihydroxyphenyl)-2-[(3S)-3-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3,4-dihydronaphthalene-2-carbonyl]oxypropanoic acid is sourced from PubChem (CID 102232478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).