[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-5-(3-oxobutyl)phenoxy]oxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate

C25H28O11 — CID 163089594

About [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-5-(3-oxobutyl)phenoxy]oxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-5-(3-oxobutyl)phenoxy]oxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 163089594) has the molecular formula C25H28O11 and a molecular weight of 504.49 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-5-(3-oxobutyl)phenoxy]oxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-5-(3-oxobutyl)phenoxy]oxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
• PubChem CID: 163089594
• Molecular Formula: C25H28O11
• Molecular Weight: 504.49 g/mol
• Exact Mass: 504.16
• IUPAC Name: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-5-(3-oxobutyl)phenoxy]oxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES: CC(=O)CCc1ccc(O)c(O[C@@H]2O[C@H](COC(=O)C=Cc3ccc(O)c(O)c3)[C@@H](O)[C@H](O)[C@H]2O)c1
• InChI: InChI=1S/C25H28O11/c1-13(26)2-3-15-5-8-17(28)19(11-15)35-25-24(33)23(32)22(31)20(36-25)12-34-21(30)9-6-14-4-7-16(27)18(29)10-14/h4-11,20,22-25,27-29,31-33H,2-3,12H2,1H3/t20-,22-,23+,24-,25-/m1/s1
• InChIKey: WBPZNCHVMHZWPE-PRDVQWLOSA-N
• XLogP: 0.77
• TPSA: 183.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	504.49
LogP ≤ 5	0.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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 [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-5-(3-oxobutyl)phenoxy]oxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate?

The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-5-(3-oxobutyl)phenoxy]oxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 163089594) is [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-5-(3-oxobutyl)phenoxy]oxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-5-(3-oxobutyl)phenoxy]oxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-5-(3-oxobutyl)phenoxy]oxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate is CC(=O)CCc1ccc(O)c(O[C@@H]2O[C@H](COC(=O)C=Cc3ccc(O)c(O)c3)[C@@H](O)[C@H](O)[C@H]2O)c1.

What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-5-(3-oxobutyl)phenoxy]oxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate?

The InChIKey is WBPZNCHVMHZWPE-PRDVQWLOSA-N. The full InChI is InChI=1S/C25H28O11/c1-13(26)2-3-15-5-8-17(28)19(11-15)35-25-24(33)23(32)22(31)20(36-25)12-34-21(30)9-6-14-4-7-16(27)18(29)10-14/h4-11,20,22-25,27-29,31-33H,2-3,12H2,1H3/t20-,22-,23+,24-,25-/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-5-(3-oxobutyl)phenoxy]oxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate?

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-5-(3-oxobutyl)phenoxy]oxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 504.49 g/mol, XLogP of 0.77, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-5-(3-oxobutyl)phenoxy]oxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 163089594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).