6-[2-(3,4-dihydroxyphenyl)ethenyl]-3-[[6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl]-thiophen-3-ylmethyl]-4-hydroxypyran-2-one

C31H22O10S — CID 67659446

About 6-[2-(3,4-dihydroxyphenyl)ethenyl]-3-[[6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl]-thiophen-3-ylmethyl]-4-hydroxypyran-2-one

6-[2-(3,4-dihydroxyphenyl)ethenyl]-3-[[6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl]-thiophen-3-ylmethyl]-4-hydroxypyran-2-one (PubChem CID 67659446) has the molecular formula C31H22O10S and a molecular weight of 586.57 g/mol. Its IUPAC name is 6-[2-(3,4-dihydroxyphenyl)ethenyl]-3-[[6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl]-thiophen-3-ylmethyl]-4-hydroxypyran-2-one.

Molecular Properties

• Compound Name: 6-[2-(3,4-dihydroxyphenyl)ethenyl]-3-[[6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl]-thiophen-3-ylmethyl]-4-hydroxypyran-2-one
• PubChem CID: 67659446
• Molecular Formula: C31H22O10S
• Molecular Weight: 586.57 g/mol
• Exact Mass: 586.09
• IUPAC Name: 6-[2-(3,4-dihydroxyphenyl)ethenyl]-3-[[6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl]-thiophen-3-ylmethyl]-4-hydroxypyran-2-one
• SMILES: O=c1oc(C=Cc2ccc(O)c(O)c2)cc(O)c1C(c1ccsc1)c1c(O)cc(C=Cc2ccc(O)c(O)c2)oc1=O
• InChI: InChI=1S/C31H22O10S/c32-21-7-3-16(11-23(21)34)1-5-19-13-25(36)28(30(38)40-19)27(18-9-10-42-15-18)29-26(37)14-20(41-31(29)39)6-2-17-4-8-22(33)24(35)12-17/h1-15,27,32-37H
• InChIKey: BWOQGBDZJDLZQI-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 181.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	586.57
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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 6-[2-(3,4-dihydroxyphenyl)ethenyl]-3-[[6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl]-thiophen-3-ylmethyl]-4-hydroxypyran-2-one?

The IUPAC name of 6-[2-(3,4-dihydroxyphenyl)ethenyl]-3-[[6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl]-thiophen-3-ylmethyl]-4-hydroxypyran-2-one (CID 67659446) is 6-[2-(3,4-dihydroxyphenyl)ethenyl]-3-[[6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl]-thiophen-3-ylmethyl]-4-hydroxypyran-2-one.

What is the SMILES notation for 6-[2-(3,4-dihydroxyphenyl)ethenyl]-3-[[6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl]-thiophen-3-ylmethyl]-4-hydroxypyran-2-one?

The canonical SMILES for 6-[2-(3,4-dihydroxyphenyl)ethenyl]-3-[[6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl]-thiophen-3-ylmethyl]-4-hydroxypyran-2-one is O=c1oc(C=Cc2ccc(O)c(O)c2)cc(O)c1C(c1ccsc1)c1c(O)cc(C=Cc2ccc(O)c(O)c2)oc1=O.

What is the InChIKey of 6-[2-(3,4-dihydroxyphenyl)ethenyl]-3-[[6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl]-thiophen-3-ylmethyl]-4-hydroxypyran-2-one?

The InChIKey is BWOQGBDZJDLZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22O10S/c32-21-7-3-16(11-23(21)34)1-5-19-13-25(36)28(30(38)40-19)27(18-9-10-42-15-18)29-26(37)14-20(41-31(29)39)6-2-17-4-8-22(33)24(35)12-17/h1-15,27,32-37H.

What are the key properties of 6-[2-(3,4-dihydroxyphenyl)ethenyl]-3-[[6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl]-thiophen-3-ylmethyl]-4-hydroxypyran-2-one?

6-[2-(3,4-dihydroxyphenyl)ethenyl]-3-[[6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl]-thiophen-3-ylmethyl]-4-hydroxypyran-2-one has a molecular weight of 586.57 g/mol, XLogP of 5.41, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(3,4-dihydroxyphenyl)ethenyl]-3-[[6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl]-thiophen-3-ylmethyl]-4-hydroxypyran-2-one is sourced from PubChem (CID 67659446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).