5-[(4,8-dihydroxy-1,2-dithiacycloundec-7-yl)oxy]-3,7-dihydroxy-2-[4-hydroxy-3-[(3-hydroxyphenyl)methyl]-5-(2-methylpropyl)phenyl]chromen-4-one

C35H40O9S2 — CID 162808785

About 5-[(4,8-dihydroxy-1,2-dithiacycloundec-7-yl)oxy]-3,7-dihydroxy-2-[4-hydroxy-3-[(3-hydroxyphenyl)methyl]-5-(2-methylpropyl)phenyl]chromen-4-one

5-[(4,8-dihydroxy-1,2-dithiacycloundec-7-yl)oxy]-3,7-dihydroxy-2-[4-hydroxy-3-[(3-hydroxyphenyl)methyl]-5-(2-methylpropyl)phenyl]chromen-4-one (PubChem CID 162808785) has the molecular formula C35H40O9S2 and a molecular weight of 668.83 g/mol. Its IUPAC name is 5-[(4,8-dihydroxy-1,2-dithiacycloundec-7-yl)oxy]-3,7-dihydroxy-2-[4-hydroxy-3-[(3-hydroxyphenyl)methyl]-5-(2-methylpropyl)phenyl]chromen-4-one.

Molecular Properties

• Compound Name: 5-[(4,8-dihydroxy-1,2-dithiacycloundec-7-yl)oxy]-3,7-dihydroxy-2-[4-hydroxy-3-[(3-hydroxyphenyl)methyl]-5-(2-methylpropyl)phenyl]chromen-4-one
• PubChem CID: 162808785
• Molecular Formula: C35H40O9S2
• Molecular Weight: 668.83 g/mol
• Exact Mass: 668.21
• IUPAC Name: 5-[(4,8-dihydroxy-1,2-dithiacycloundec-7-yl)oxy]-3,7-dihydroxy-2-[4-hydroxy-3-[(3-hydroxyphenyl)methyl]-5-(2-methylpropyl)phenyl]chromen-4-one
• SMILES: CC(C)Cc1cc(-c2oc3cc(O)cc(OC4CCC(O)CSSCCCC4O)c3c(=O)c2O)cc(Cc2cccc(O)c2)c1O
• InChI: InChI=1S/C35H40O9S2/c1-19(2)11-21-14-23(15-22(32(21)40)12-20-5-3-6-24(36)13-20)35-34(42)33(41)31-29(16-26(38)17-30(31)44-35)43-28-9-8-25(37)18-46-45-10-4-7-27(28)39/h3,5-6,13-17,19,25,27-28,36-40,42H,4,7-12,18H2,1-2H3
• InChIKey: UWFWTGBUZWMJMF-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 160.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	668.83
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(4,8-dihydroxy-1,2-dithiacycloundec-7-yl)oxy]-3,7-dihydroxy-2-[4-hydroxy-3-[(3-hydroxyphenyl)methyl]-5-(2-methylpropyl)phenyl]chromen-4-one?

The IUPAC name of 5-[(4,8-dihydroxy-1,2-dithiacycloundec-7-yl)oxy]-3,7-dihydroxy-2-[4-hydroxy-3-[(3-hydroxyphenyl)methyl]-5-(2-methylpropyl)phenyl]chromen-4-one (CID 162808785) is 5-[(4,8-dihydroxy-1,2-dithiacycloundec-7-yl)oxy]-3,7-dihydroxy-2-[4-hydroxy-3-[(3-hydroxyphenyl)methyl]-5-(2-methylpropyl)phenyl]chromen-4-one.

What is the SMILES notation for 5-[(4,8-dihydroxy-1,2-dithiacycloundec-7-yl)oxy]-3,7-dihydroxy-2-[4-hydroxy-3-[(3-hydroxyphenyl)methyl]-5-(2-methylpropyl)phenyl]chromen-4-one?

The canonical SMILES for 5-[(4,8-dihydroxy-1,2-dithiacycloundec-7-yl)oxy]-3,7-dihydroxy-2-[4-hydroxy-3-[(3-hydroxyphenyl)methyl]-5-(2-methylpropyl)phenyl]chromen-4-one is CC(C)Cc1cc(-c2oc3cc(O)cc(OC4CCC(O)CSSCCCC4O)c3c(=O)c2O)cc(Cc2cccc(O)c2)c1O.

What is the InChIKey of 5-[(4,8-dihydroxy-1,2-dithiacycloundec-7-yl)oxy]-3,7-dihydroxy-2-[4-hydroxy-3-[(3-hydroxyphenyl)methyl]-5-(2-methylpropyl)phenyl]chromen-4-one?

The InChIKey is UWFWTGBUZWMJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40O9S2/c1-19(2)11-21-14-23(15-22(32(21)40)12-20-5-3-6-24(36)13-20)35-34(42)33(41)31-29(16-26(38)17-30(31)44-35)43-28-9-8-25(37)18-46-45-10-4-7-27(28)39/h3,5-6,13-17,19,25,27-28,36-40,42H,4,7-12,18H2,1-2H3.

What are the key properties of 5-[(4,8-dihydroxy-1,2-dithiacycloundec-7-yl)oxy]-3,7-dihydroxy-2-[4-hydroxy-3-[(3-hydroxyphenyl)methyl]-5-(2-methylpropyl)phenyl]chromen-4-one?

5-[(4,8-dihydroxy-1,2-dithiacycloundec-7-yl)oxy]-3,7-dihydroxy-2-[4-hydroxy-3-[(3-hydroxyphenyl)methyl]-5-(2-methylpropyl)phenyl]chromen-4-one has a molecular weight of 668.83 g/mol, XLogP of 6.50, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4,8-dihydroxy-1,2-dithiacycloundec-7-yl)oxy]-3,7-dihydroxy-2-[4-hydroxy-3-[(3-hydroxyphenyl)methyl]-5-(2-methylpropyl)phenyl]chromen-4-one is sourced from PubChem (CID 162808785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).