[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

C24H26O14 — CID 162986966

About [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate (PubChem CID 162986966) has the molecular formula C24H26O14 and a molecular weight of 538.46 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
• PubChem CID: 162986966
• Molecular Formula: C24H26O14
• Molecular Weight: 538.46 g/mol
• Exact Mass: 538.13
• IUPAC Name: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
• SMILES: COc1cc(C=CC(=O)O[C@@H]2O[C@H](COC(=O)c3cc(O)c(O)c(O)c3)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O
• InChI: InChI=1S/C24H26O14/c1-34-14-5-10(6-15(35-2)19(14)29)3-4-17(27)38-24-22(32)21(31)20(30)16(37-24)9-36-23(33)11-7-12(25)18(28)13(26)8-11/h3-8,16,20-22,24-26,28-32H,9H2,1-2H3/t16-,20-,21+,22-,24+/m1/s1
• InChIKey: SCXUKRFESVSQSS-XVKUDFEISA-N
• XLogP: -0.25
• TPSA: 221.90 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	538.46
LogP ≤ 5	-0.25
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

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-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate?

The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate (CID 162986966) is [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate is COc1cc(C=CC(=O)O[C@@H]2O[C@H](COC(=O)c3cc(O)c(O)c(O)c3)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O.

What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate?

The InChIKey is SCXUKRFESVSQSS-XVKUDFEISA-N. The full InChI is InChI=1S/C24H26O14/c1-34-14-5-10(6-15(35-2)19(14)29)3-4-17(27)38-24-22(32)21(31)20(30)16(37-24)9-36-23(33)11-7-12(25)18(28)13(26)8-11/h3-8,16,20-22,24-26,28-32H,9H2,1-2H3/t16-,20-,21+,22-,24+/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate?

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate has a molecular weight of 538.46 g/mol, XLogP of -0.25, 8 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 162986966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).