[6-[2,3-dihydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate

C30H26O15 — CID 74978294

About [6-[2,3-dihydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate

[6-[2,3-dihydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 74978294) has the molecular formula C30H26O15 and a molecular weight of 626.52 g/mol. Its IUPAC name is [6-[2,3-dihydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [6-[2,3-dihydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
• PubChem CID: 74978294
• Molecular Formula: C30H26O15
• Molecular Weight: 626.52 g/mol
• Exact Mass: 626.13
• IUPAC Name: [6-[2,3-dihydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
• SMILES: O=C(C=Cc1ccc(O)cc1)OCC1OC(Oc2cc(-c3oc4cc(O)cc(O)c4c(=O)c3O)cc(O)c2O)C(O)C(O)C1O
• InChI: InChI=1S/C30H26O15/c31-14-4-1-12(2-5-14)3-6-21(35)42-11-20-24(37)26(39)28(41)30(45-20)44-19-8-13(7-17(34)23(19)36)29-27(40)25(38)22-16(33)9-15(32)10-18(22)43-29/h1-10,20,24,26,28,30-34,36-37,39-41H,11H2
• InChIKey: PHEXVBOYEBOWGX-UHFFFAOYSA-N
• XLogP: 1.14
• TPSA: 257.04 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	626.52
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

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-dihydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate?

The IUPAC name of [6-[2,3-dihydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate (CID 74978294) is [6-[2,3-dihydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate.

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

The canonical SMILES for [6-[2,3-dihydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate is O=C(C=Cc1ccc(O)cc1)OCC1OC(Oc2cc(-c3oc4cc(O)cc(O)c4c(=O)c3O)cc(O)c2O)C(O)C(O)C1O.

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

The InChIKey is PHEXVBOYEBOWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26O15/c31-14-4-1-12(2-5-14)3-6-21(35)42-11-20-24(37)26(39)28(41)30(45-20)44-19-8-13(7-17(34)23(19)36)29-27(40)25(38)22-16(33)9-15(32)10-18(22)43-29/h1-10,20,24,26,28,30-34,36-37,39-41H,11H2.

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

[6-[2,3-dihydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 626.52 g/mol, XLogP of 1.14, 7 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2,3-dihydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 74978294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).