3-[(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-3,4-dihydro-2H-pyran-4-yl]chromen-4-one

C30H40N2O6 — CID 6668718

About 3-[(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-3,4-dihydro-2H-pyran-4-yl]chromen-4-one

3-[(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-3,4-dihydro-2H-pyran-4-yl]chromen-4-one (PubChem CID 6668718) has the molecular formula C30H40N2O6 and a molecular weight of 524.66 g/mol. Its IUPAC name is 3-[(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-3,4-dihydro-2H-pyran-4-yl]chromen-4-one.

Molecular Properties

• Compound Name: 3-[(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-3,4-dihydro-2H-pyran-4-yl]chromen-4-one
• PubChem CID: 6668718
• Molecular Formula: C30H40N2O6
• Molecular Weight: 524.66 g/mol
• Exact Mass: 524.29
• IUPAC Name: 3-[(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-3,4-dihydro-2H-pyran-4-yl]chromen-4-one
• SMILES: CCO[C@@H]1OC(C(=O)N2CCC(N3CCCCC3)CC2)=C[C@H](c2coc3ccccc3c2=O)[C@H]1CCCO
• InChI: InChI=1S/C30H40N2O6/c1-2-36-30-22(10-8-18-33)24(25-20-37-26-11-5-4-9-23(26)28(25)34)19-27(38-30)29(35)32-16-12-21(13-17-32)31-14-6-3-7-15-31/h4-5,9,11,19-22,24,30,33H,2-3,6-8,10,12-18H2,1H3/t22-,24+,30-/m1/s1
• InChIKey: UMFHUCHTIRPWOD-ROZHPIASSA-N
• XLogP: 4.02
• TPSA: 92.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.66
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-3,4-dihydro-2H-pyran-4-yl]chromen-4-one?

The IUPAC name of 3-[(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-3,4-dihydro-2H-pyran-4-yl]chromen-4-one (CID 6668718) is 3-[(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-3,4-dihydro-2H-pyran-4-yl]chromen-4-one.

What is the SMILES notation for 3-[(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-3,4-dihydro-2H-pyran-4-yl]chromen-4-one?

The canonical SMILES for 3-[(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-3,4-dihydro-2H-pyran-4-yl]chromen-4-one is CCO[C@@H]1OC(C(=O)N2CCC(N3CCCCC3)CC2)=C[C@H](c2coc3ccccc3c2=O)[C@H]1CCCO.

What is the InChIKey of 3-[(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-3,4-dihydro-2H-pyran-4-yl]chromen-4-one?

The InChIKey is UMFHUCHTIRPWOD-ROZHPIASSA-N. The full InChI is InChI=1S/C30H40N2O6/c1-2-36-30-22(10-8-18-33)24(25-20-37-26-11-5-4-9-23(26)28(25)34)19-27(38-30)29(35)32-16-12-21(13-17-32)31-14-6-3-7-15-31/h4-5,9,11,19-22,24,30,33H,2-3,6-8,10,12-18H2,1H3/t22-,24+,30-/m1/s1.

What are the key properties of 3-[(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-3,4-dihydro-2H-pyran-4-yl]chromen-4-one?

3-[(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-3,4-dihydro-2H-pyran-4-yl]chromen-4-one has a molecular weight of 524.66 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-3,4-dihydro-2H-pyran-4-yl]chromen-4-one is sourced from PubChem (CID 6668718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).