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

C33H46N2O8 — CID 6668204

IUPAC3-[(2R,3R,4S)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-3,4-dihydro-2H-pyran-4-yl]chromen-4-one
SMILESCCO[C@@H]1OC(C(=O)N2CCC(N3CCCCC3)CC2)=C[C@H](c2coc3ccccc3c2=O)[C@H]1CCOCCOCCO
InChIInChI=1S/C33H46N2O8/c1-2-41-33-25(12-18-39-20-21-40-19-17-36)27(28-23-42-29-9-5-4-8-26(29)31(28)37)22-30(43-33)32(38)35-15-10-24(11-16-35)34-13-6-3-7-14-34/h4-5,8-9,22-25,27,33,36H,2-3,6-7,10-21H2,1H3/t25-,27+,33-/m1/s1
InChIKeyVVOWPFUAIFKBPO-SZZCUWPLSA-N
MW598.74 g/mol
LogP3.66
Rot. Bonds13

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

3-[(2R,3R,4S)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-3,4-dihydro-2H-pyran-4-yl]chromen-4-one (PubChem CID 6668204) has the molecular formula C33H46N2O8 and a molecular weight of 598.74 g/mol. Its IUPAC name is 3-[(2R,3R,4S)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-3,4-dihydro-2H-pyran-4-yl]chromen-4-one.

Molecular Properties

Compound Name3-[(2R,3R,4S)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-3,4-dihydro-2H-pyran-4-yl]chromen-4-one
PubChem CID6668204
Molecular FormulaC33H46N2O8
Molecular Weight598.74 g/mol
Exact Mass598.33
IUPAC Name3-[(2R,3R,4S)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-3,4-dihydro-2H-pyran-4-yl]chromen-4-one
SMILESCCO[C@@H]1OC(C(=O)N2CCC(N3CCCCC3)CC2)=C[C@H](c2coc3ccccc3c2=O)[C@H]1CCOCCOCCO
InChIInChI=1S/C33H46N2O8/c1-2-41-33-25(12-18-39-20-21-40-19-17-36)27(28-23-42-29-9-5-4-8-26(29)31(28)37)22-30(43-33)32(38)35-15-10-24(11-16-35)34-13-6-3-7-14-34/h4-5,8-9,22-25,27,33,36H,2-3,6-7,10-21H2,1H3/t25-,27+,33-/m1/s1
InChIKeyVVOWPFUAIFKBPO-SZZCUWPLSA-N
XLogP3.66
TPSA110.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.74
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3R,4S)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-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-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-3,4-dihydro-2H-pyran-4-yl]chromen-4-one (CID 6668204) is 3-[(2R,3R,4S)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-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-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-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-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-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]1CCOCCOCCO.
What is the InChIKey of 3-[(2R,3R,4S)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-3,4-dihydro-2H-pyran-4-yl]chromen-4-one?
The InChIKey is VVOWPFUAIFKBPO-SZZCUWPLSA-N. The full InChI is InChI=1S/C33H46N2O8/c1-2-41-33-25(12-18-39-20-21-40-19-17-36)27(28-23-42-29-9-5-4-8-26(29)31(28)37)22-30(43-33)32(38)35-15-10-24(11-16-35)34-13-6-3-7-14-34/h4-5,8-9,22-25,27,33,36H,2-3,6-7,10-21H2,1H3/t25-,27+,33-/m1/s1.
What are the key properties of 3-[(2R,3R,4S)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-3,4-dihydro-2H-pyran-4-yl]chromen-4-one?
3-[(2R,3R,4S)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-3,4-dihydro-2H-pyran-4-yl]chromen-4-one has a molecular weight of 598.74 g/mol, XLogP of 3.66, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3R,4S)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-3,4-dihydro-2H-pyran-4-yl]chromen-4-one is sourced from PubChem (CID 6668204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).