[(2S,4aS,6R,7R,8R,8aR)-2-(3,4-dihydroxyphenyl)-7-hydroxy-8-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-6-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate

C29H34O15 — CID 162871153

About [(2S,4aS,6R,7R,8R,8aR)-2-(3,4-dihydroxyphenyl)-7-hydroxy-8-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-6-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate

[(2S,4aS,6R,7R,8R,8aR)-2-(3,4-dihydroxyphenyl)-7-hydroxy-8-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-6-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 162871153) has the molecular formula C29H34O15 and a molecular weight of 622.58 g/mol. Its IUPAC name is [(2S,4aS,6R,7R,8R,8aR)-2-(3,4-dihydroxyphenyl)-7-hydroxy-8-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-6-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2S,4aS,6R,7R,8R,8aR)-2-(3,4-dihydroxyphenyl)-7-hydroxy-8-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-6-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
• PubChem CID: 162871153
• Molecular Formula: C29H34O15
• Molecular Weight: 622.58 g/mol
• Exact Mass: 622.19
• IUPAC Name: [(2S,4aS,6R,7R,8R,8aR)-2-(3,4-dihydroxyphenyl)-7-hydroxy-8-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-6-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES: C[C@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](COC(=O)C=Cc3ccc(O)c(O)c3)O[C@@H]3OC[C@H](c4ccc(O)c(O)c4)O[C@@H]32)[C@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C29H34O15/c1-12-22(35)24(37)25(38)28(41-12)44-26-23(36)20(11-39-21(34)7-3-13-2-5-15(30)17(32)8-13)43-29-27(26)42-19(10-40-29)14-4-6-16(31)18(33)9-14/h2-9,12,19-20,22-33,35-38H,10-11H2,1H3/t12-,19-,20-,22+,23-,24-,25-,26-,27-,28+,29+/m1/s1
• InChIKey: FYNJOHBQQZWZTB-HAFKXFCSSA-N
• XLogP: -0.48
• TPSA: 234.29 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	622.58
LogP ≤ 5	-0.48
H-Bond Donors ≤ 5	8
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 [(2S,4aS,6R,7R,8R,8aR)-2-(3,4-dihydroxyphenyl)-7-hydroxy-8-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-6-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate?

The IUPAC name of [(2S,4aS,6R,7R,8R,8aR)-2-(3,4-dihydroxyphenyl)-7-hydroxy-8-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-6-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 162871153) is [(2S,4aS,6R,7R,8R,8aR)-2-(3,4-dihydroxyphenyl)-7-hydroxy-8-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-6-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [(2S,4aS,6R,7R,8R,8aR)-2-(3,4-dihydroxyphenyl)-7-hydroxy-8-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-6-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate?

The canonical SMILES for [(2S,4aS,6R,7R,8R,8aR)-2-(3,4-dihydroxyphenyl)-7-hydroxy-8-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-6-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate is C[C@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](COC(=O)C=Cc3ccc(O)c(O)c3)O[C@@H]3OC[C@H](c4ccc(O)c(O)c4)O[C@@H]32)[C@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of [(2S,4aS,6R,7R,8R,8aR)-2-(3,4-dihydroxyphenyl)-7-hydroxy-8-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-6-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate?

The InChIKey is FYNJOHBQQZWZTB-HAFKXFCSSA-N. The full InChI is InChI=1S/C29H34O15/c1-12-22(35)24(37)25(38)28(41-12)44-26-23(36)20(11-39-21(34)7-3-13-2-5-15(30)17(32)8-13)43-29-27(26)42-19(10-40-29)14-4-6-16(31)18(33)9-14/h2-9,12,19-20,22-33,35-38H,10-11H2,1H3/t12-,19-,20-,22+,23-,24-,25-,26-,27-,28+,29+/m1/s1.

What are the key properties of [(2S,4aS,6R,7R,8R,8aR)-2-(3,4-dihydroxyphenyl)-7-hydroxy-8-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-6-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate?

[(2S,4aS,6R,7R,8R,8aR)-2-(3,4-dihydroxyphenyl)-7-hydroxy-8-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-6-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 622.58 g/mol, XLogP of -0.48, 7 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4aS,6R,7R,8R,8aR)-2-(3,4-dihydroxyphenyl)-7-hydroxy-8-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-6-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 162871153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).