3-[(1R)-4,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]propanal

C13H14O5 — CID 11379691

IUPAC3-[(1R)-4,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]propanal
SMILESCOc1cc(OC)c2c(c1)[C@@H](CCC=O)OC2=O
InChIInChI=1S/C13H14O5/c1-16-8-6-9-10(4-3-5-14)18-13(15)12(9)11(7-8)17-2/h5-7,10H,3-4H2,1-2H3/t10-/m1/s1
InChIKeyNWAFNEBXHPVCDE-SNVBAGLBSA-N
MW250.25 g/mol
LogP1.89
Rot. Bonds5

About 3-[(1R)-4,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]propanal

3-[(1R)-4,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]propanal (PubChem CID 11379691) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is 3-[(1R)-4,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]propanal.

Molecular Properties

Compound Name3-[(1R)-4,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]propanal
PubChem CID11379691
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Name3-[(1R)-4,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]propanal
SMILESCOc1cc(OC)c2c(c1)[C@@H](CCC=O)OC2=O
InChIInChI=1S/C13H14O5/c1-16-8-6-9-10(4-3-5-14)18-13(15)12(9)11(7-8)17-2/h5-7,10H,3-4H2,1-2H3/t10-/m1/s1
InChIKeyNWAFNEBXHPVCDE-SNVBAGLBSA-N
XLogP1.89
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-decyl-5,7-dimethoxy-3H-2-benzofuran-1-one
CID 134864934
3-bromo-5,7-dimethoxy-3H-2-benzofuran-1-one
CID 20571343
3-(13-hydroxy-10-hydroxyiminotetradecyl)-5,7-dimethoxy-3H-2-benzofuran-1-one
CID 139691285
5,7-dimethoxy-3-[6-[(2S)-7-methyl-1,6-dioxaspiro[4.4]nonan-2-yl]hexyl]-3H-2-benzofuran-1-one
CID 10251457
5,7-dimethoxy-3-[2-(6-piperidin-1-ylhexylsulfanyl)ethyl]-3H-2-benzofuran-1-one
CID 139747386
(3R)-5,7-dimethoxy-3-[5-[(2S,5R,7S)-2-methyl-1,6-dioxaspiro[4.5]decan-7-yl]pentyl]-3H-2-benzofuran-1-one
CID 44576603
methyl 2-(6-chloro-4-methoxy-3-oxo-1H-2-benzofuran-1-yl)acetate
CID 132603382
1-acetyl-3-[1-[8-[(1R)-4,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]octyl]piperidin-4-yl]imidazolidin-2-one
CID 24811781
(3R)-5-hydroxy-3-[(13R)-13-hydroxytetradecyl]-7-methoxy-3H-2-benzofuran-1-one
CID 162933002
methyl 4-[(1S)-4,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-3,5-dimethoxybenzoate
CID 5324642
4,6-dimethoxy-2-propyl-1-benzofuran-3-one
CID 83048905
3-(13-hydroxy-10-oxotetradecyl)-7-methoxy-5-prop-2-ynoxy-3H-2-benzofuran-1-one
CID 139691277

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-4,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]propanal?
The IUPAC name of 3-[(1R)-4,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]propanal (CID 11379691) is 3-[(1R)-4,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]propanal.
What is the SMILES notation for 3-[(1R)-4,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]propanal?
The canonical SMILES for 3-[(1R)-4,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]propanal is COc1cc(OC)c2c(c1)[C@@H](CCC=O)OC2=O.
What is the InChIKey of 3-[(1R)-4,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]propanal?
The InChIKey is NWAFNEBXHPVCDE-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H14O5/c1-16-8-6-9-10(4-3-5-14)18-13(15)12(9)11(7-8)17-2/h5-7,10H,3-4H2,1-2H3/t10-/m1/s1.
What are the key properties of 3-[(1R)-4,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]propanal?
3-[(1R)-4,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]propanal has a molecular weight of 250.25 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-4,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]propanal is sourced from PubChem (CID 11379691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).