[6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8aH-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate

C30H28O13 — CID 163137011

About [6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8aH-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate

[6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8aH-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 163137011) has the molecular formula C30H28O13 and a molecular weight of 596.54 g/mol. Its IUPAC name is [6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8aH-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8aH-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
• PubChem CID: 163137011
• Molecular Formula: C30H28O13
• Molecular Weight: 596.54 g/mol
• Exact Mass: 596.15
• IUPAC Name: [6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8aH-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
• SMILES: O=C(C=Cc1ccc(O)cc1)OCC1OC(OC2=C(c3ccc(O)c(O)c3)OC3C=C(O)C=C(O)C3=C2)C(O)C(O)C1O
• InChI: InChI=1S/C30H28O13/c31-16-5-1-14(2-6-16)3-8-25(36)40-13-24-26(37)27(38)28(39)30(43-24)42-23-12-18-20(34)10-17(32)11-22(18)41-29(23)15-4-7-19(33)21(35)9-15/h1-12,22,24,26-28,30-35,37-39H,13H2
• InChIKey: IIKUTAWZJIVZHN-UHFFFAOYSA-N
• XLogP: 1.78
• TPSA: 215.83 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	596.54
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8aH-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate?

The IUPAC name of [6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8aH-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate (CID 163137011) is [6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8aH-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8aH-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate?

The canonical SMILES for [6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8aH-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate is O=C(C=Cc1ccc(O)cc1)OCC1OC(OC2=C(c3ccc(O)c(O)c3)OC3C=C(O)C=C(O)C3=C2)C(O)C(O)C1O.

What is the InChIKey of [6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8aH-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate?

The InChIKey is IIKUTAWZJIVZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28O13/c31-16-5-1-14(2-6-16)3-8-25(36)40-13-24-26(37)27(38)28(39)30(43-24)42-23-12-18-20(34)10-17(32)11-22(18)41-29(23)15-4-7-19(33)21(35)9-15/h1-12,22,24,26-28,30-35,37-39H,13H2.

What are the key properties of [6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8aH-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate?

[6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8aH-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 596.54 g/mol, XLogP of 1.78, 7 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8aH-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 163137011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).