[4-acetyloxy-6-[2,3-dihydroxy-4-[3-(4-hydroxyphenyl)prop-2-enoyl]phenoxy]-3,5-dihydroxyoxan-2-yl]methyl acetate

C25H26O12 — CID 162895187

About [4-acetyloxy-6-[2,3-dihydroxy-4-[3-(4-hydroxyphenyl)prop-2-enoyl]phenoxy]-3,5-dihydroxyoxan-2-yl]methyl acetate

[4-acetyloxy-6-[2,3-dihydroxy-4-[3-(4-hydroxyphenyl)prop-2-enoyl]phenoxy]-3,5-dihydroxyoxan-2-yl]methyl acetate (PubChem CID 162895187) has the molecular formula C25H26O12 and a molecular weight of 518.47 g/mol. Its IUPAC name is [4-acetyloxy-6-[2,3-dihydroxy-4-[3-(4-hydroxyphenyl)prop-2-enoyl]phenoxy]-3,5-dihydroxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [4-acetyloxy-6-[2,3-dihydroxy-4-[3-(4-hydroxyphenyl)prop-2-enoyl]phenoxy]-3,5-dihydroxyoxan-2-yl]methyl acetate
• PubChem CID: 162895187
• Molecular Formula: C25H26O12
• Molecular Weight: 518.47 g/mol
• Exact Mass: 518.14
• IUPAC Name: [4-acetyloxy-6-[2,3-dihydroxy-4-[3-(4-hydroxyphenyl)prop-2-enoyl]phenoxy]-3,5-dihydroxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1OC(Oc2ccc(C(=O)C=Cc3ccc(O)cc3)c(O)c2O)C(O)C(OC(C)=O)C1O
• InChI: InChI=1S/C25H26O12/c1-12(26)34-11-19-22(32)24(35-13(2)27)23(33)25(37-19)36-18-10-8-16(20(30)21(18)31)17(29)9-5-14-3-6-15(28)7-4-14/h3-10,19,22-25,28,30-33H,11H2,1-2H3
• InChIKey: GDBPERLAWVWXPP-UHFFFAOYSA-N
• XLogP: 1.02
• TPSA: 189.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.47
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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 [4-acetyloxy-6-[2,3-dihydroxy-4-[3-(4-hydroxyphenyl)prop-2-enoyl]phenoxy]-3,5-dihydroxyoxan-2-yl]methyl acetate?

The IUPAC name of [4-acetyloxy-6-[2,3-dihydroxy-4-[3-(4-hydroxyphenyl)prop-2-enoyl]phenoxy]-3,5-dihydroxyoxan-2-yl]methyl acetate (CID 162895187) is [4-acetyloxy-6-[2,3-dihydroxy-4-[3-(4-hydroxyphenyl)prop-2-enoyl]phenoxy]-3,5-dihydroxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [4-acetyloxy-6-[2,3-dihydroxy-4-[3-(4-hydroxyphenyl)prop-2-enoyl]phenoxy]-3,5-dihydroxyoxan-2-yl]methyl acetate?

The canonical SMILES for [4-acetyloxy-6-[2,3-dihydroxy-4-[3-(4-hydroxyphenyl)prop-2-enoyl]phenoxy]-3,5-dihydroxyoxan-2-yl]methyl acetate is CC(=O)OCC1OC(Oc2ccc(C(=O)C=Cc3ccc(O)cc3)c(O)c2O)C(O)C(OC(C)=O)C1O.

What is the InChIKey of [4-acetyloxy-6-[2,3-dihydroxy-4-[3-(4-hydroxyphenyl)prop-2-enoyl]phenoxy]-3,5-dihydroxyoxan-2-yl]methyl acetate?

The InChIKey is GDBPERLAWVWXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O12/c1-12(26)34-11-19-22(32)24(35-13(2)27)23(33)25(37-19)36-18-10-8-16(20(30)21(18)31)17(29)9-5-14-3-6-15(28)7-4-14/h3-10,19,22-25,28,30-33H,11H2,1-2H3.

What are the key properties of [4-acetyloxy-6-[2,3-dihydroxy-4-[3-(4-hydroxyphenyl)prop-2-enoyl]phenoxy]-3,5-dihydroxyoxan-2-yl]methyl acetate?

[4-acetyloxy-6-[2,3-dihydroxy-4-[3-(4-hydroxyphenyl)prop-2-enoyl]phenoxy]-3,5-dihydroxyoxan-2-yl]methyl acetate has a molecular weight of 518.47 g/mol, XLogP of 1.02, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-acetyloxy-6-[2,3-dihydroxy-4-[3-(4-hydroxyphenyl)prop-2-enoyl]phenoxy]-3,5-dihydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 162895187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).