[6-[3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

C32H30O15 — CID 162895314

About [6-[3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

[6-[3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 162895314) has the molecular formula C32H30O15 and a molecular weight of 654.58 g/mol. Its IUPAC name is [6-[3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [6-[3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• PubChem CID: 162895314
• Molecular Formula: C32H30O15
• Molecular Weight: 654.58 g/mol
• Exact Mass: 654.16
• IUPAC Name: [6-[3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• SMILES: COc1cc(C=CC(=O)OCC2OC(Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(OC)c5)oc4c3)C(O)C(O)C2O)ccc1O
• InChI: InChI=1S/C32H30O15/c1-42-20-9-14(3-6-17(20)33)4-8-24(36)44-13-23-26(37)28(39)30(41)32(47-23)45-16-11-19(35)25-22(12-16)46-31(29(40)27(25)38)15-5-7-18(34)21(10-15)43-2/h3-12,23,26,28,30,32-35,37,39-41H,13H2,1-2H3
• InChIKey: LYGJBTXOEFDQDQ-UHFFFAOYSA-N
• XLogP: 1.74
• TPSA: 235.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	654.58
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

The IUPAC name of [6-[3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (CID 162895314) is [6-[3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

What is the SMILES notation for [6-[3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

The canonical SMILES for [6-[3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is COc1cc(C=CC(=O)OCC2OC(Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(OC)c5)oc4c3)C(O)C(O)C2O)ccc1O.

What is the InChIKey of [6-[3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

The InChIKey is LYGJBTXOEFDQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30O15/c1-42-20-9-14(3-6-17(20)33)4-8-24(36)44-13-23-26(37)28(39)30(41)32(47-23)45-16-11-19(35)25-22(12-16)46-31(29(40)27(25)38)15-5-7-18(34)21(10-15)43-2/h3-12,23,26,28,30,32-35,37,39-41H,13H2,1-2H3.

What are the key properties of [6-[3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

[6-[3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 654.58 g/mol, XLogP of 1.74, 9 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 162895314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).