[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)-11-oxo-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-4-yl]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate

C34H30O13 — CID 136729083

About [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)-11-oxo-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-4-yl]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate

[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)-11-oxo-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-4-yl]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 136729083) has the molecular formula C34H30O13 and a molecular weight of 646.60 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)-11-oxo-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-4-yl]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)-11-oxo-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-4-yl]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
• PubChem CID: 136729083
• Molecular Formula: C34H30O13
• Molecular Weight: 646.60 g/mol
• Exact Mass: 646.17
• IUPAC Name: [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)-11-oxo-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-4-yl]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
• SMILES: COc1cc(-c2oc3cc(=O)cc4occc(c2[C@@H]2O[C@H](COC(=O)C=Cc5ccc(O)cc5)[C@@H](O)C(O)[C@H]2O)c43)cc(OC)c1O
• InChI: InChI=1S/C34H30O13/c1-42-23-11-17(12-24(43-2)29(23)38)33-28(20-9-10-44-21-13-19(36)14-22(46-33)27(20)21)34-32(41)31(40)30(39)25(47-34)15-45-26(37)8-5-16-3-6-18(35)7-4-16/h3-14,25,30-32,34-35,38-41H,15H2,1-2H3/t25-,30-,31?,32-,34+/m1/s1
• InChIKey: RXKBPMZTMLPXGZ-SQDDGXFYSA-N
• XLogP: 3.41
• TPSA: 198.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.60
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)-11-oxo-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-4-yl]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate?

The IUPAC name of [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)-11-oxo-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-4-yl]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate (CID 136729083) is [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)-11-oxo-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-4-yl]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)-11-oxo-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-4-yl]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate?

The canonical SMILES for [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)-11-oxo-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-4-yl]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate is COc1cc(-c2oc3cc(=O)cc4occc(c2[C@@H]2O[C@H](COC(=O)C=Cc5ccc(O)cc5)[C@@H](O)C(O)[C@H]2O)c43)cc(OC)c1O.

What is the InChIKey of [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)-11-oxo-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-4-yl]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate?

The InChIKey is RXKBPMZTMLPXGZ-SQDDGXFYSA-N. The full InChI is InChI=1S/C34H30O13/c1-42-23-11-17(12-24(43-2)29(23)38)33-28(20-9-10-44-21-13-19(36)14-22(46-33)27(20)21)34-32(41)31(40)30(39)25(47-34)15-45-26(37)8-5-16-3-6-18(35)7-4-16/h3-14,25,30-32,34-35,38-41H,15H2,1-2H3/t25-,30-,31?,32-,34+/m1/s1.

What are the key properties of [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)-11-oxo-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-4-yl]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate?

[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)-11-oxo-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-4-yl]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 646.60 g/mol, XLogP of 3.41, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)-11-oxo-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-4-yl]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 136729083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).