(E)-3-[(3R)-3-(2,4-dimethoxyphenyl)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-6-yl]-1-(3-methoxyphenyl)prop-2-en-1-one

C32H32O6 — CID 127046381

About (E)-3-[(3R)-3-(2,4-dimethoxyphenyl)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-6-yl]-1-(3-methoxyphenyl)prop-2-en-1-one

(E)-3-[(3R)-3-(2,4-dimethoxyphenyl)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-6-yl]-1-(3-methoxyphenyl)prop-2-en-1-one (PubChem CID 127046381) has the molecular formula C32H32O6 and a molecular weight of 512.60 g/mol. Its IUPAC name is (E)-3-[(3R)-3-(2,4-dimethoxyphenyl)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-6-yl]-1-(3-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[(3R)-3-(2,4-dimethoxyphenyl)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-6-yl]-1-(3-methoxyphenyl)prop-2-en-1-one
• PubChem CID: 127046381
• Molecular Formula: C32H32O6
• Molecular Weight: 512.60 g/mol
• Exact Mass: 512.22
• IUPAC Name: (E)-3-[(3R)-3-(2,4-dimethoxyphenyl)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-6-yl]-1-(3-methoxyphenyl)prop-2-en-1-one
• SMILES: COc1cccc(C(=O)/C=C/c2cc3c(c4c2OC(C)(C)C=C4)OC[C@@H](c2ccc(OC)cc2OC)C3)c1
• InChI: InChI=1S/C32H32O6/c1-32(2)14-13-27-30-22(16-23(19-37-30)26-11-10-25(35-4)18-29(26)36-5)15-21(31(27)38-32)9-12-28(33)20-7-6-8-24(17-20)34-3/h6-15,17-18,23H,16,19H2,1-5H3/b12-9+/t23-/m0/s1
• InChIKey: LSKKYOVHEDMGBD-SRLUVNLFSA-N
• XLogP: 6.51
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.60
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(3R)-3-(2,4-dimethoxyphenyl)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-6-yl]-1-(3-methoxyphenyl)prop-2-en-1-one?

The IUPAC name of (E)-3-[(3R)-3-(2,4-dimethoxyphenyl)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-6-yl]-1-(3-methoxyphenyl)prop-2-en-1-one (CID 127046381) is (E)-3-[(3R)-3-(2,4-dimethoxyphenyl)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-6-yl]-1-(3-methoxyphenyl)prop-2-en-1-one.

What is the SMILES notation for (E)-3-[(3R)-3-(2,4-dimethoxyphenyl)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-6-yl]-1-(3-methoxyphenyl)prop-2-en-1-one?

The canonical SMILES for (E)-3-[(3R)-3-(2,4-dimethoxyphenyl)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-6-yl]-1-(3-methoxyphenyl)prop-2-en-1-one is COc1cccc(C(=O)/C=C/c2cc3c(c4c2OC(C)(C)C=C4)OC[C@@H](c2ccc(OC)cc2OC)C3)c1.

What is the InChIKey of (E)-3-[(3R)-3-(2,4-dimethoxyphenyl)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-6-yl]-1-(3-methoxyphenyl)prop-2-en-1-one?

The InChIKey is LSKKYOVHEDMGBD-SRLUVNLFSA-N. The full InChI is InChI=1S/C32H32O6/c1-32(2)14-13-27-30-22(16-23(19-37-30)26-11-10-25(35-4)18-29(26)36-5)15-21(31(27)38-32)9-12-28(33)20-7-6-8-24(17-20)34-3/h6-15,17-18,23H,16,19H2,1-5H3/b12-9+/t23-/m0/s1.

What are the key properties of (E)-3-[(3R)-3-(2,4-dimethoxyphenyl)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-6-yl]-1-(3-methoxyphenyl)prop-2-en-1-one?

(E)-3-[(3R)-3-(2,4-dimethoxyphenyl)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-6-yl]-1-(3-methoxyphenyl)prop-2-en-1-one has a molecular weight of 512.60 g/mol, XLogP of 6.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[(3R)-3-(2,4-dimethoxyphenyl)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-6-yl]-1-(3-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 127046381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).