5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-[(1R)-4-methyl-1-(1H-pyrrol-3-yl)pentyl]-2,3-dihydrochromen-4-one

C26H29NO6 — CID 163164386

About 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-[(1R)-4-methyl-1-(1H-pyrrol-3-yl)pentyl]-2,3-dihydrochromen-4-one

5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-[(1R)-4-methyl-1-(1H-pyrrol-3-yl)pentyl]-2,3-dihydrochromen-4-one (PubChem CID 163164386) has the molecular formula C26H29NO6 and a molecular weight of 451.52 g/mol. Its IUPAC name is 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-[(1R)-4-methyl-1-(1H-pyrrol-3-yl)pentyl]-2,3-dihydrochromen-4-one.

Molecular Properties

• Compound Name: 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-[(1R)-4-methyl-1-(1H-pyrrol-3-yl)pentyl]-2,3-dihydrochromen-4-one
• PubChem CID: 163164386
• Molecular Formula: C26H29NO6
• Molecular Weight: 451.52 g/mol
• Exact Mass: 451.20
• IUPAC Name: 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-[(1R)-4-methyl-1-(1H-pyrrol-3-yl)pentyl]-2,3-dihydrochromen-4-one
• SMILES: COc1c(O)c2c(c([C@H](CCC(C)C)c3cc[nH]c3)c1O)OC(c1ccc(O)cc1)CC2=O
• InChI: InChI=1S/C26H29NO6/c1-14(2)4-9-18(16-10-11-27-13-16)21-23(30)26(32-3)24(31)22-19(29)12-20(33-25(21)22)15-5-7-17(28)8-6-15/h5-8,10-11,13-14,18,20,27-28,30-31H,4,9,12H2,1-3H3/t18-,20?/m1/s1
• InChIKey: AAEWCDOLZYYDPY-QSVWIEALSA-N
• XLogP: 5.41
• TPSA: 112.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.52
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-[(1R)-4-methyl-1-(1H-pyrrol-3-yl)pentyl]-2,3-dihydrochromen-4-one?

The IUPAC name of 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-[(1R)-4-methyl-1-(1H-pyrrol-3-yl)pentyl]-2,3-dihydrochromen-4-one (CID 163164386) is 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-[(1R)-4-methyl-1-(1H-pyrrol-3-yl)pentyl]-2,3-dihydrochromen-4-one.

What is the SMILES notation for 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-[(1R)-4-methyl-1-(1H-pyrrol-3-yl)pentyl]-2,3-dihydrochromen-4-one?

The canonical SMILES for 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-[(1R)-4-methyl-1-(1H-pyrrol-3-yl)pentyl]-2,3-dihydrochromen-4-one is COc1c(O)c2c(c([C@H](CCC(C)C)c3cc[nH]c3)c1O)OC(c1ccc(O)cc1)CC2=O.

What is the InChIKey of 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-[(1R)-4-methyl-1-(1H-pyrrol-3-yl)pentyl]-2,3-dihydrochromen-4-one?

The InChIKey is AAEWCDOLZYYDPY-QSVWIEALSA-N. The full InChI is InChI=1S/C26H29NO6/c1-14(2)4-9-18(16-10-11-27-13-16)21-23(30)26(32-3)24(31)22-19(29)12-20(33-25(21)22)15-5-7-17(28)8-6-15/h5-8,10-11,13-14,18,20,27-28,30-31H,4,9,12H2,1-3H3/t18-,20?/m1/s1.

What are the key properties of 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-[(1R)-4-methyl-1-(1H-pyrrol-3-yl)pentyl]-2,3-dihydrochromen-4-one?

5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-[(1R)-4-methyl-1-(1H-pyrrol-3-yl)pentyl]-2,3-dihydrochromen-4-one has a molecular weight of 451.52 g/mol, XLogP of 5.41, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-[(1R)-4-methyl-1-(1H-pyrrol-3-yl)pentyl]-2,3-dihydrochromen-4-one is sourced from PubChem (CID 163164386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).