[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-(2-hydroxyethylsulfanyl)-8-[1-(2-hydroxyethylsulfanyl)ethyl]-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

C28H30O12S2 — CID 163024312

About [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-(2-hydroxyethylsulfanyl)-8-[1-(2-hydroxyethylsulfanyl)ethyl]-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-(2-hydroxyethylsulfanyl)-8-[1-(2-hydroxyethylsulfanyl)ethyl]-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate (PubChem CID 163024312) has the molecular formula C28H30O12S2 and a molecular weight of 622.67 g/mol. Its IUPAC name is [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-(2-hydroxyethylsulfanyl)-8-[1-(2-hydroxyethylsulfanyl)ethyl]-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate.

Molecular Properties

• Compound Name: [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-(2-hydroxyethylsulfanyl)-8-[1-(2-hydroxyethylsulfanyl)ethyl]-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
• PubChem CID: 163024312
• Molecular Formula: C28H30O12S2
• Molecular Weight: 622.67 g/mol
• Exact Mass: 622.12
• IUPAC Name: [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-(2-hydroxyethylsulfanyl)-8-[1-(2-hydroxyethylsulfanyl)ethyl]-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
• SMILES: CC(SCCO)c1c(O)cc(O)c2c1OC(c1ccc(O)c(O)c1)C(OC(=O)c1cc(O)c(O)c(O)c1)C2SCCO
• InChI: InChI=1S/C28H30O12S2/c1-12(41-6-4-29)21-17(33)11-18(34)22-25(21)39-24(13-2-3-15(31)16(32)8-13)26(27(22)42-7-5-30)40-28(38)14-9-19(35)23(37)20(36)10-14/h2-3,8-12,24,26-27,29-37H,4-7H2,1H3
• InChIKey: PHTWKNMAKKATAO-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 217.60 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	622.67
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

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 [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-(2-hydroxyethylsulfanyl)-8-[1-(2-hydroxyethylsulfanyl)ethyl]-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate?

The IUPAC name of [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-(2-hydroxyethylsulfanyl)-8-[1-(2-hydroxyethylsulfanyl)ethyl]-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate (CID 163024312) is [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-(2-hydroxyethylsulfanyl)-8-[1-(2-hydroxyethylsulfanyl)ethyl]-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate.

What is the SMILES notation for [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-(2-hydroxyethylsulfanyl)-8-[1-(2-hydroxyethylsulfanyl)ethyl]-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate?

The canonical SMILES for [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-(2-hydroxyethylsulfanyl)-8-[1-(2-hydroxyethylsulfanyl)ethyl]-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate is CC(SCCO)c1c(O)cc(O)c2c1OC(c1ccc(O)c(O)c1)C(OC(=O)c1cc(O)c(O)c(O)c1)C2SCCO.

What is the InChIKey of [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-(2-hydroxyethylsulfanyl)-8-[1-(2-hydroxyethylsulfanyl)ethyl]-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate?

The InChIKey is PHTWKNMAKKATAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O12S2/c1-12(41-6-4-29)21-17(33)11-18(34)22-25(21)39-24(13-2-3-15(31)16(32)8-13)26(27(22)42-7-5-30)40-28(38)14-9-19(35)23(37)20(36)10-14/h2-3,8-12,24,26-27,29-37H,4-7H2,1H3.

What are the key properties of [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-(2-hydroxyethylsulfanyl)-8-[1-(2-hydroxyethylsulfanyl)ethyl]-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate?

[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-(2-hydroxyethylsulfanyl)-8-[1-(2-hydroxyethylsulfanyl)ethyl]-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate has a molecular weight of 622.67 g/mol, XLogP of 3.54, 10 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-(2-hydroxyethylsulfanyl)-8-[1-(2-hydroxyethylsulfanyl)ethyl]-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 163024312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).