[(2R,3S)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

C31H34O10 — CID 122179388

About [(2R,3S)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

[(2R,3S)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 122179388) has the molecular formula C31H34O10 and a molecular weight of 566.60 g/mol. Its IUPAC name is [(2R,3S)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2R,3S)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
• PubChem CID: 122179388
• Molecular Formula: C31H34O10
• Molecular Weight: 566.60 g/mol
• Exact Mass: 566.22
• IUPAC Name: [(2R,3S)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
• SMILES: COc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@@H](OC(=O)/C=C/c1ccc(OC)c(OC)c1)C2
• InChI: InChI=1S/C31H34O10/c1-33-20-15-23(35-3)21-17-28(40-29(32)11-9-18-8-10-22(34-2)25(12-18)36-4)30(41-24(21)16-20)19-13-26(37-5)31(39-7)27(14-19)38-6/h8-16,28,30H,17H2,1-7H3/b11-9+/t28-,30+/m0/s1
• InChIKey: GJQYFVVJUBJBIA-IPGJECJKSA-N
• XLogP: 5.05
• TPSA: 100.14 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.60
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?

The IUPAC name of [(2R,3S)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate (CID 122179388) is [(2R,3S)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate.

What is the SMILES notation for [(2R,3S)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?

The canonical SMILES for [(2R,3S)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate is COc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@@H](OC(=O)/C=C/c1ccc(OC)c(OC)c1)C2.

What is the InChIKey of [(2R,3S)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?

The InChIKey is GJQYFVVJUBJBIA-IPGJECJKSA-N. The full InChI is InChI=1S/C31H34O10/c1-33-20-15-23(35-3)21-17-28(40-29(32)11-9-18-8-10-22(34-2)25(12-18)36-4)30(41-24(21)16-20)19-13-26(37-5)31(39-7)27(14-19)38-6/h8-16,28,30H,17H2,1-7H3/b11-9+/t28-,30+/m0/s1.

What are the key properties of [(2R,3S)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?

[(2R,3S)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 566.60 g/mol, XLogP of 5.05, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 122179388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).