(2R,3R)-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromene

C31H36O9 — CID 71492761

About (2R,3R)-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromene

(2R,3R)-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromene (PubChem CID 71492761) has the molecular formula C31H36O9 and a molecular weight of 552.62 g/mol. Its IUPAC name is (2R,3R)-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromene.

Molecular Properties

• Compound Name: (2R,3R)-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromene
• PubChem CID: 71492761
• Molecular Formula: C31H36O9
• Molecular Weight: 552.62 g/mol
• Exact Mass: 552.24
• IUPAC Name: (2R,3R)-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromene
• SMILES: COc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@H](OC/C=C/c1ccc(OC)c(OC)c1)C2
• InChI: InChI=1S/C31H36O9/c1-32-21-16-24(34-3)22-18-29(39-12-8-9-19-10-11-23(33-2)26(13-19)35-4)30(40-25(22)17-21)20-14-27(36-5)31(38-7)28(15-20)37-6/h8-11,13-17,29-30H,12,18H2,1-7H3/b9-8+/t29-,30-/m1/s1
• InChIKey: SDMMWEMWUFIMHZ-VKAXNACHSA-N
• XLogP: 5.52
• TPSA: 83.07 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.62
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2R,3R)-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromene (CID 71492761) is (2R,3R)-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromene.

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

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

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

The InChIKey is SDMMWEMWUFIMHZ-VKAXNACHSA-N. The full InChI is InChI=1S/C31H36O9/c1-32-21-16-24(34-3)22-18-29(39-12-8-9-19-10-11-23(33-2)26(13-19)35-4)30(40-25(22)17-21)20-14-27(36-5)31(38-7)28(15-20)37-6/h8-11,13-17,29-30H,12,18H2,1-7H3/b9-8+/t29-,30-/m1/s1.

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

(2R,3R)-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromene has a molecular weight of 552.62 g/mol, XLogP of 5.52, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromene is sourced from PubChem (CID 71492761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).