5,7-dihydroxy-6,8-bis(piperidin-1-ylmethyl)-3-[4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one

C33H42N2O10 — CID 124898949

About 5,7-dihydroxy-6,8-bis(piperidin-1-ylmethyl)-3-[4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one

5,7-dihydroxy-6,8-bis(piperidin-1-ylmethyl)-3-[4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one (PubChem CID 124898949) has the molecular formula C33H42N2O10 and a molecular weight of 626.70 g/mol. Its IUPAC name is 5,7-dihydroxy-6,8-bis(piperidin-1-ylmethyl)-3-[4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one.

Molecular Properties

• Compound Name: 5,7-dihydroxy-6,8-bis(piperidin-1-ylmethyl)-3-[4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
• PubChem CID: 124898949
• Molecular Formula: C33H42N2O10
• Molecular Weight: 626.70 g/mol
• Exact Mass: 626.28
• IUPAC Name: 5,7-dihydroxy-6,8-bis(piperidin-1-ylmethyl)-3-[4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
• SMILES: O=c1c(-c2ccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2)coc2c(CN3CCCCC3)c(O)c(CN3CCCCC3)c(O)c12
• InChI: InChI=1S/C33H42N2O10/c36-17-24-29(40)30(41)31(42)33(45-24)44-20-9-7-19(8-10-20)23-18-43-32-22(16-35-13-5-2-6-14-35)26(37)21(27(38)25(32)28(23)39)15-34-11-3-1-4-12-34/h7-10,18,24,29-31,33,36-38,40-42H,1-6,11-17H2/t24-,29-,30+,31-,33-/m0/s1
• InChIKey: ZKPRSFXPAYNIJS-RKFLPCAWSA-N
• XLogP: 2.02
• TPSA: 176.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	626.70
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-6,8-bis(piperidin-1-ylmethyl)-3-[4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one?

The IUPAC name of 5,7-dihydroxy-6,8-bis(piperidin-1-ylmethyl)-3-[4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one (CID 124898949) is 5,7-dihydroxy-6,8-bis(piperidin-1-ylmethyl)-3-[4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one.

What is the SMILES notation for 5,7-dihydroxy-6,8-bis(piperidin-1-ylmethyl)-3-[4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one?

The canonical SMILES for 5,7-dihydroxy-6,8-bis(piperidin-1-ylmethyl)-3-[4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one is O=c1c(-c2ccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2)coc2c(CN3CCCCC3)c(O)c(CN3CCCCC3)c(O)c12.

What is the InChIKey of 5,7-dihydroxy-6,8-bis(piperidin-1-ylmethyl)-3-[4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one?

The InChIKey is ZKPRSFXPAYNIJS-RKFLPCAWSA-N. The full InChI is InChI=1S/C33H42N2O10/c36-17-24-29(40)30(41)31(42)33(45-24)44-20-9-7-19(8-10-20)23-18-43-32-22(16-35-13-5-2-6-14-35)26(37)21(27(38)25(32)28(23)39)15-34-11-3-1-4-12-34/h7-10,18,24,29-31,33,36-38,40-42H,1-6,11-17H2/t24-,29-,30+,31-,33-/m0/s1.

What are the key properties of 5,7-dihydroxy-6,8-bis(piperidin-1-ylmethyl)-3-[4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one?

5,7-dihydroxy-6,8-bis(piperidin-1-ylmethyl)-3-[4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one has a molecular weight of 626.70 g/mol, XLogP of 2.02, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7-dihydroxy-6,8-bis(piperidin-1-ylmethyl)-3-[4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one is sourced from PubChem (CID 124898949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).