[3,5-dihydroxy-2-[4-hydroxy-2-(5-hydroxy-7,8-dimethoxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]-6-(hydroxymethyl)oxan-4-yl] 4-hydroxybenzoate

C30H30O14 — CID 162819518

About [3,5-dihydroxy-2-[4-hydroxy-2-(5-hydroxy-7,8-dimethoxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]-6-(hydroxymethyl)oxan-4-yl] 4-hydroxybenzoate

[3,5-dihydroxy-2-[4-hydroxy-2-(5-hydroxy-7,8-dimethoxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]-6-(hydroxymethyl)oxan-4-yl] 4-hydroxybenzoate (PubChem CID 162819518) has the molecular formula C30H30O14 and a molecular weight of 614.56 g/mol. Its IUPAC name is [3,5-dihydroxy-2-[4-hydroxy-2-(5-hydroxy-7,8-dimethoxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]-6-(hydroxymethyl)oxan-4-yl] 4-hydroxybenzoate.

Molecular Properties

• Compound Name: [3,5-dihydroxy-2-[4-hydroxy-2-(5-hydroxy-7,8-dimethoxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]-6-(hydroxymethyl)oxan-4-yl] 4-hydroxybenzoate
• PubChem CID: 162819518
• Molecular Formula: C30H30O14
• Molecular Weight: 614.56 g/mol
• Exact Mass: 614.16
• IUPAC Name: [3,5-dihydroxy-2-[4-hydroxy-2-(5-hydroxy-7,8-dimethoxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]-6-(hydroxymethyl)oxan-4-yl] 4-hydroxybenzoate
• SMILES: COc1cc(O)c2c(c1OC)OC(c1cc(O)ccc1OC1OC(CO)C(O)C(OC(=O)c3ccc(O)cc3)C1O)CC2=O
• InChI: InChI=1S/C30H30O14/c1-39-21-11-18(35)23-17(34)10-20(41-27(23)26(21)40-2)16-9-15(33)7-8-19(16)42-30-25(37)28(24(36)22(12-31)43-30)44-29(38)13-3-5-14(32)6-4-13/h3-9,11,20,22,24-25,28,30-33,35-37H,10,12H2,1-2H3
• InChIKey: FJLKAZQJDBQWKZ-UHFFFAOYSA-N
• XLogP: 1.57
• TPSA: 210.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	614.56
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of [3,5-dihydroxy-2-[4-hydroxy-2-(5-hydroxy-7,8-dimethoxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]-6-(hydroxymethyl)oxan-4-yl] 4-hydroxybenzoate?

The IUPAC name of [3,5-dihydroxy-2-[4-hydroxy-2-(5-hydroxy-7,8-dimethoxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]-6-(hydroxymethyl)oxan-4-yl] 4-hydroxybenzoate (CID 162819518) is [3,5-dihydroxy-2-[4-hydroxy-2-(5-hydroxy-7,8-dimethoxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]-6-(hydroxymethyl)oxan-4-yl] 4-hydroxybenzoate.

What is the SMILES notation for [3,5-dihydroxy-2-[4-hydroxy-2-(5-hydroxy-7,8-dimethoxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]-6-(hydroxymethyl)oxan-4-yl] 4-hydroxybenzoate?

The canonical SMILES for [3,5-dihydroxy-2-[4-hydroxy-2-(5-hydroxy-7,8-dimethoxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]-6-(hydroxymethyl)oxan-4-yl] 4-hydroxybenzoate is COc1cc(O)c2c(c1OC)OC(c1cc(O)ccc1OC1OC(CO)C(O)C(OC(=O)c3ccc(O)cc3)C1O)CC2=O.

What is the InChIKey of [3,5-dihydroxy-2-[4-hydroxy-2-(5-hydroxy-7,8-dimethoxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]-6-(hydroxymethyl)oxan-4-yl] 4-hydroxybenzoate?

The InChIKey is FJLKAZQJDBQWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30O14/c1-39-21-11-18(35)23-17(34)10-20(41-27(23)26(21)40-2)16-9-15(33)7-8-19(16)42-30-25(37)28(24(36)22(12-31)43-30)44-29(38)13-3-5-14(32)6-4-13/h3-9,11,20,22,24-25,28,30-33,35-37H,10,12H2,1-2H3.

What are the key properties of [3,5-dihydroxy-2-[4-hydroxy-2-(5-hydroxy-7,8-dimethoxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]-6-(hydroxymethyl)oxan-4-yl] 4-hydroxybenzoate?

[3,5-dihydroxy-2-[4-hydroxy-2-(5-hydroxy-7,8-dimethoxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]-6-(hydroxymethyl)oxan-4-yl] 4-hydroxybenzoate has a molecular weight of 614.56 g/mol, XLogP of 1.57, 8 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-dihydroxy-2-[4-hydroxy-2-(5-hydroxy-7,8-dimethoxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]-6-(hydroxymethyl)oxan-4-yl] 4-hydroxybenzoate is sourced from PubChem (CID 162819518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).