formic acid;3-[[(3R,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]chromen-4-one

C20H27NO6 — CID 154914233

IUPACformic acid;3-[[(3R,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]chromen-4-one
SMILESCCC[C@]1(CO)CN(Cc2coc3ccccc3c2=O)CC[C@@H]1O.O=CO
InChIInChI=1S/C19H25NO4.CH2O2/c1-2-8-19(13-21)12-20(9-7-17(19)22)10-14-11-24-16-6-4-3-5-15(16)18(14)23;2-1-3/h3-6,11,17,21-22H,2,7-10,12-13H2,1H3;1H,(H,2,3)/t17-,19+;/m0./s1
InChIKeyAKSOARDBXYHPHQ-JUOYHRLASA-N
MW377.44 g/mol
LogP1.84
Rot. Bonds5

About formic acid;3-[[(3R,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]chromen-4-one

formic acid;3-[[(3R,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]chromen-4-one (PubChem CID 154914233) has the molecular formula C20H27NO6 and a molecular weight of 377.44 g/mol. Its IUPAC name is formic acid;3-[[(3R,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]chromen-4-one.

Molecular Properties

Compound Nameformic acid;3-[[(3R,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]chromen-4-one
PubChem CID154914233
Molecular FormulaC20H27NO6
Molecular Weight377.44 g/mol
Exact Mass377.18
IUPAC Nameformic acid;3-[[(3R,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]chromen-4-one
SMILESCCC[C@]1(CO)CN(Cc2coc3ccccc3c2=O)CC[C@@H]1O.O=CO
InChIInChI=1S/C19H25NO4.CH2O2/c1-2-8-19(13-21)12-20(9-7-17(19)22)10-14-11-24-16-6-4-3-5-15(16)18(14)23;2-1-3/h3-6,11,17,21-22H,2,7-10,12-13H2,1H3;1H,(H,2,3)/t17-,19+;/m0./s1
InChIKeyAKSOARDBXYHPHQ-JUOYHRLASA-N
XLogP1.84
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of formic acid;3-[[(3R,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]chromen-4-one?
The IUPAC name of formic acid;3-[[(3R,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]chromen-4-one (CID 154914233) is formic acid;3-[[(3R,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]chromen-4-one.
What is the SMILES notation for formic acid;3-[[(3R,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]chromen-4-one?
The canonical SMILES for formic acid;3-[[(3R,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]chromen-4-one is CCC[C@]1(CO)CN(Cc2coc3ccccc3c2=O)CC[C@@H]1O.O=CO.
What is the InChIKey of formic acid;3-[[(3R,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]chromen-4-one?
The InChIKey is AKSOARDBXYHPHQ-JUOYHRLASA-N. The full InChI is InChI=1S/C19H25NO4.CH2O2/c1-2-8-19(13-21)12-20(9-7-17(19)22)10-14-11-24-16-6-4-3-5-15(16)18(14)23;2-1-3/h3-6,11,17,21-22H,2,7-10,12-13H2,1H3;1H,(H,2,3)/t17-,19+;/m0./s1.
What are the key properties of formic acid;3-[[(3R,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]chromen-4-one?
formic acid;3-[[(3R,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]chromen-4-one has a molecular weight of 377.44 g/mol, XLogP of 1.84, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;3-[[(3R,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]chromen-4-one is sourced from PubChem (CID 154914233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).