[6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 3-(3-hydroxyphenyl)prop-2-enoate

C30H26O12 — CID 163095811

About [6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 3-(3-hydroxyphenyl)prop-2-enoate

[6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 3-(3-hydroxyphenyl)prop-2-enoate (PubChem CID 163095811) has the molecular formula C30H26O12 and a molecular weight of 578.53 g/mol. Its IUPAC name is [6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 3-(3-hydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 3-(3-hydroxyphenyl)prop-2-enoate
• PubChem CID: 163095811
• Molecular Formula: C30H26O12
• Molecular Weight: 578.53 g/mol
• Exact Mass: 578.14
• IUPAC Name: [6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 3-(3-hydroxyphenyl)prop-2-enoate
• SMILES: CC1OC(Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1OC(=O)C=Cc1cccc(O)c1
• InChI: InChI=1S/C30H26O12/c1-14-27(41-22(35)10-5-15-3-2-4-18(32)11-15)25(37)26(38)30(39-14)42-29-24(36)23-20(34)12-19(33)13-21(23)40-28(29)16-6-8-17(31)9-7-16/h2-14,25-27,30-34,37-38H,1H3
• InChIKey: RHUHUHCSWSRUQC-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 196.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	578.53
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 3-(3-hydroxyphenyl)prop-2-enoate (CID 163095811) is [6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 3-(3-hydroxyphenyl)prop-2-enoate.

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

The canonical SMILES for [6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 3-(3-hydroxyphenyl)prop-2-enoate is CC1OC(Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1OC(=O)C=Cc1cccc(O)c1.

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

The InChIKey is RHUHUHCSWSRUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26O12/c1-14-27(41-22(35)10-5-15-3-2-4-18(32)11-15)25(37)26(38)30(39-14)42-29-24(36)23-20(34)12-19(33)13-21(23)40-28(29)16-6-8-17(31)9-7-16/h2-14,25-27,30-34,37-38H,1H3.

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

[6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 3-(3-hydroxyphenyl)prop-2-enoate has a molecular weight of 578.53 g/mol, XLogP of 2.75, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 3-(3-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 163095811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).