[2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-hydroxy-3-methoxybenzoate

C29H30O14 — CID 14237639

About [2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-hydroxy-3-methoxybenzoate

[2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-hydroxy-3-methoxybenzoate (PubChem CID 14237639) has the molecular formula C29H30O14 and a molecular weight of 602.55 g/mol. Its IUPAC name is [2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-hydroxy-3-methoxybenzoate.

Molecular Properties

• Compound Name: [2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-hydroxy-3-methoxybenzoate
• PubChem CID: 14237639
• Molecular Formula: C29H30O14
• Molecular Weight: 602.55 g/mol
• Exact Mass: 602.16
• IUPAC Name: [2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-hydroxy-3-methoxybenzoate
• SMILES: COc1cc(C(=O)OC2C(OC3Cc4c(O)cc(O)cc4OC3c3ccc(O)c(O)c3)OC(CO)C(O)C2O)ccc1O
• InChI: InChI=1S/C29H30O14/c1-39-21-7-13(3-5-17(21)33)28(38)43-27-25(37)24(36)23(11-30)42-29(27)41-22-10-15-18(34)8-14(31)9-20(15)40-26(22)12-2-4-16(32)19(35)6-12/h2-9,22-27,29-37H,10-11H2,1H3
• InChIKey: YKOKGHCOZSAWAK-UHFFFAOYSA-N
• XLogP: 0.95
• TPSA: 225.06 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	602.55
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	8
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-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-hydroxy-3-methoxybenzoate?

The IUPAC name of [2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-hydroxy-3-methoxybenzoate (CID 14237639) is [2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-hydroxy-3-methoxybenzoate.

What is the SMILES notation for [2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-hydroxy-3-methoxybenzoate?

The canonical SMILES for [2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-hydroxy-3-methoxybenzoate is COc1cc(C(=O)OC2C(OC3Cc4c(O)cc(O)cc4OC3c3ccc(O)c(O)c3)OC(CO)C(O)C2O)ccc1O.

What is the InChIKey of [2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-hydroxy-3-methoxybenzoate?

The InChIKey is YKOKGHCOZSAWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30O14/c1-39-21-7-13(3-5-17(21)33)28(38)43-27-25(37)24(36)23(11-30)42-29(27)41-22-10-15-18(34)8-14(31)9-20(15)40-26(22)12-2-4-16(32)19(35)6-12/h2-9,22-27,29-37H,10-11H2,1H3.

What are the key properties of [2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-hydroxy-3-methoxybenzoate?

[2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-hydroxy-3-methoxybenzoate has a molecular weight of 602.55 g/mol, XLogP of 0.95, 7 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-hydroxy-3-methoxybenzoate is sourced from PubChem (CID 14237639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).