(4R)-3-(1,3-benzodioxol-5-ylmethyl)-4-hydroxypentanal

C13H16O4 — CID 174832405

IUPAC(4R)-3-(1,3-benzodioxol-5-ylmethyl)-4-hydroxypentanal
SMILESC[C@@H](O)C(CC=O)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C13H16O4/c1-9(15)11(4-5-14)6-10-2-3-12-13(7-10)17-8-16-12/h2-3,5,7,9,11,15H,4,6,8H2,1H3/t9-,11?/m1/s1
InChIKeyONNPGKBWRYIRLK-BFHBGLAWSA-N
MW236.27 g/mol
LogP1.54
Rot. Bonds5

About (4R)-3-(1,3-benzodioxol-5-ylmethyl)-4-hydroxypentanal

(4R)-3-(1,3-benzodioxol-5-ylmethyl)-4-hydroxypentanal (PubChem CID 174832405) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is (4R)-3-(1,3-benzodioxol-5-ylmethyl)-4-hydroxypentanal.

Molecular Properties

Compound Name(4R)-3-(1,3-benzodioxol-5-ylmethyl)-4-hydroxypentanal
PubChem CID174832405
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name(4R)-3-(1,3-benzodioxol-5-ylmethyl)-4-hydroxypentanal
SMILESC[C@@H](O)C(CC=O)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C13H16O4/c1-9(15)11(4-5-14)6-10-2-3-12-13(7-10)17-8-16-12/h2-3,5,7,9,11,15H,4,6,8H2,1H3/t9-,11?/m1/s1
InChIKeyONNPGKBWRYIRLK-BFHBGLAWSA-N
XLogP1.54
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-5-(1,3-benzodioxol-5-yl)-4-methyl-3-phenylpentanal
CID 134961689
3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid
CID 19614615
(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-ol
CID 16720165
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]methanimine
CID 69401308
1-(1,3-benzodioxol-5-yl)-3-propan-2-yloxypropan-2-ol
CID 12997542
5-(2-methylpropyl)-1,3-benzodioxole;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine
CID 162024292
(2R)-3-(1,3-benzodioxol-5-yl)propane-1,2-diol
CID 10932365
1-(1,3-benzodioxol-5-yl)-N,N-dimethylpropan-2-amine
CID 551630
S-[2-(1,3-benzodioxol-5-ylmethyl)-3-oxopropyl] ethanethioate
CID 22376747
(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-amine
CID 42325917
(2S)-1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine
CID 854031
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-3-hydroxy-N-methylpropanamide
CID 166468308

Frequently Asked Questions

What is the IUPAC name of (4R)-3-(1,3-benzodioxol-5-ylmethyl)-4-hydroxypentanal?
The IUPAC name of (4R)-3-(1,3-benzodioxol-5-ylmethyl)-4-hydroxypentanal (CID 174832405) is (4R)-3-(1,3-benzodioxol-5-ylmethyl)-4-hydroxypentanal.
What is the SMILES notation for (4R)-3-(1,3-benzodioxol-5-ylmethyl)-4-hydroxypentanal?
The canonical SMILES for (4R)-3-(1,3-benzodioxol-5-ylmethyl)-4-hydroxypentanal is C[C@@H](O)C(CC=O)Cc1ccc2c(c1)OCO2.
What is the InChIKey of (4R)-3-(1,3-benzodioxol-5-ylmethyl)-4-hydroxypentanal?
The InChIKey is ONNPGKBWRYIRLK-BFHBGLAWSA-N. The full InChI is InChI=1S/C13H16O4/c1-9(15)11(4-5-14)6-10-2-3-12-13(7-10)17-8-16-12/h2-3,5,7,9,11,15H,4,6,8H2,1H3/t9-,11?/m1/s1.
What are the key properties of (4R)-3-(1,3-benzodioxol-5-ylmethyl)-4-hydroxypentanal?
(4R)-3-(1,3-benzodioxol-5-ylmethyl)-4-hydroxypentanal has a molecular weight of 236.27 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-(1,3-benzodioxol-5-ylmethyl)-4-hydroxypentanal is sourced from PubChem (CID 174832405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).