4-(2-hydroxyethylsulfanyl)-2-(3,4,5-trihydroxyphenyl)-8-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol

C32H30O15S — CID 85084090

About 4-(2-hydroxyethylsulfanyl)-2-(3,4,5-trihydroxyphenyl)-8-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol

4-(2-hydroxyethylsulfanyl)-2-(3,4,5-trihydroxyphenyl)-8-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol (PubChem CID 85084090) has the molecular formula C32H30O15S and a molecular weight of 686.64 g/mol. Its IUPAC name is 4-(2-hydroxyethylsulfanyl)-2-(3,4,5-trihydroxyphenyl)-8-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol.

Molecular Properties

• Compound Name: 4-(2-hydroxyethylsulfanyl)-2-(3,4,5-trihydroxyphenyl)-8-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
• PubChem CID: 85084090
• Molecular Formula: C32H30O15S
• Molecular Weight: 686.64 g/mol
• Exact Mass: 686.13
• IUPAC Name: 4-(2-hydroxyethylsulfanyl)-2-(3,4,5-trihydroxyphenyl)-8-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
• SMILES: OCCSC1c2c(O)cc(O)c(C3c4c(O)cc(O)cc4OC(c4cc(O)c(O)c(O)c4)C3O)c2OC(c2cc(O)c(O)c(O)c2)C1O
• InChI: InChI=1S/C32H30O15S/c33-1-2-48-32-23-15(37)9-14(36)22(31(23)47-30(28(32)45)11-5-18(40)26(43)19(41)6-11)24-21-13(35)7-12(34)8-20(21)46-29(27(24)44)10-3-16(38)25(42)17(39)4-10/h3-9,24,27-30,32-45H,1-2H2
• InChIKey: YMWNCBICLKVLLZ-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 281.45 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	686.64
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	16

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 4-(2-hydroxyethylsulfanyl)-2-(3,4,5-trihydroxyphenyl)-8-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol?

The IUPAC name of 4-(2-hydroxyethylsulfanyl)-2-(3,4,5-trihydroxyphenyl)-8-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol (CID 85084090) is 4-(2-hydroxyethylsulfanyl)-2-(3,4,5-trihydroxyphenyl)-8-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol.

What is the SMILES notation for 4-(2-hydroxyethylsulfanyl)-2-(3,4,5-trihydroxyphenyl)-8-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol?

The canonical SMILES for 4-(2-hydroxyethylsulfanyl)-2-(3,4,5-trihydroxyphenyl)-8-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol is OCCSC1c2c(O)cc(O)c(C3c4c(O)cc(O)cc4OC(c4cc(O)c(O)c(O)c4)C3O)c2OC(c2cc(O)c(O)c(O)c2)C1O.

What is the InChIKey of 4-(2-hydroxyethylsulfanyl)-2-(3,4,5-trihydroxyphenyl)-8-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol?

The InChIKey is YMWNCBICLKVLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30O15S/c33-1-2-48-32-23-15(37)9-14(36)22(31(23)47-30(28(32)45)11-5-18(40)26(43)19(41)6-11)24-21-13(35)7-12(34)8-20(21)46-29(27(24)44)10-3-16(38)25(42)17(39)4-10/h3-9,24,27-30,32-45H,1-2H2.

What are the key properties of 4-(2-hydroxyethylsulfanyl)-2-(3,4,5-trihydroxyphenyl)-8-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol?

4-(2-hydroxyethylsulfanyl)-2-(3,4,5-trihydroxyphenyl)-8-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol has a molecular weight of 686.64 g/mol, XLogP of 2.63, 6 rotatable bonds, 13 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-hydroxyethylsulfanyl)-2-(3,4,5-trihydroxyphenyl)-8-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol is sourced from PubChem (CID 85084090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).