3-hydroxy-3-(4-oxo-2,3-dihydrofuro[3,2-c]chromen-2-yl)butanal

C15H14O5 — CID 11832587

IUPAC3-hydroxy-3-(4-oxo-2,3-dihydrofuro[3,2-c]chromen-2-yl)butanal
SMILESCC(O)(CC=O)C1Cc2c(c3ccccc3oc2=O)O1
InChIInChI=1S/C15H14O5/c1-15(18,6-7-16)12-8-10-13(20-12)9-4-2-3-5-11(9)19-14(10)17/h2-5,7,12,18H,6,8H2,1H3
InChIKeyNIUUJYUVPHMDEL-UHFFFAOYSA-N
MW274.27 g/mol
LogP1.44
Rot. Bonds3

About 3-hydroxy-3-(4-oxo-2,3-dihydrofuro[3,2-c]chromen-2-yl)butanal

3-hydroxy-3-(4-oxo-2,3-dihydrofuro[3,2-c]chromen-2-yl)butanal (PubChem CID 11832587) has the molecular formula C15H14O5 and a molecular weight of 274.27 g/mol. Its IUPAC name is 3-hydroxy-3-(4-oxo-2,3-dihydrofuro[3,2-c]chromen-2-yl)butanal.

Molecular Properties

Compound Name3-hydroxy-3-(4-oxo-2,3-dihydrofuro[3,2-c]chromen-2-yl)butanal
PubChem CID11832587
Molecular FormulaC15H14O5
Molecular Weight274.27 g/mol
Exact Mass274.08
IUPAC Name3-hydroxy-3-(4-oxo-2,3-dihydrofuro[3,2-c]chromen-2-yl)butanal
SMILESCC(O)(CC=O)C1Cc2c(c3ccccc3oc2=O)O1
InChIInChI=1S/C15H14O5/c1-15(18,6-7-16)12-8-10-13(20-12)9-4-2-3-5-11(9)19-14(10)17/h2-5,7,12,18H,6,8H2,1H3
InChIKeyNIUUJYUVPHMDEL-UHFFFAOYSA-N
XLogP1.44
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-2,3-dihydrofuro[3,2-c]chromen-4-one
CID 141108522
2-(2-hydroxypropan-2-yl)-3,5-dihydro-2H-furo[3,2-c]quinolin-4-one
CID 10610359
3-(ethylamino)-2-oxochromene-4-carbaldehyde
CID 141363714
3-(4-methylphenyl)-2,3,4,5-tetrahydrooxepino[3,2-c]chromen-6-one
CID 14092029
(2S)-2-(2-hydroxypropan-2-yl)-9-methyl-2,3-dihydrofuro[2,3-b]quinolin-4-one
CID 638263
2-methyl-1,2-dihydrothieno[2,3-c]chromen-4-one
CID 15921865
2,2-diphenyl-3H-furo[3,2-c]chromen-4-one
CID 86000557
2H-pyrano[3,2-c]chromen-5-one
CID 14174753
8-(1,2-dihydroxypropan-2-yl)-6-methoxy-8,9-dihydrofuro[2,3-h]chromen-2-one
CID 72993679
propane;xanthen-9-one
CID 90876458
methyl (2R,3R)-4-oxo-2-phenyl-2,3-dihydrofuro[3,2-c]chromene-3-carboxylate
CID 10782063
[(2S)-4,6-dihydroxy-2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]-phenylmethanone
CID 637876

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-(4-oxo-2,3-dihydrofuro[3,2-c]chromen-2-yl)butanal?
The IUPAC name of 3-hydroxy-3-(4-oxo-2,3-dihydrofuro[3,2-c]chromen-2-yl)butanal (CID 11832587) is 3-hydroxy-3-(4-oxo-2,3-dihydrofuro[3,2-c]chromen-2-yl)butanal.
What is the SMILES notation for 3-hydroxy-3-(4-oxo-2,3-dihydrofuro[3,2-c]chromen-2-yl)butanal?
The canonical SMILES for 3-hydroxy-3-(4-oxo-2,3-dihydrofuro[3,2-c]chromen-2-yl)butanal is CC(O)(CC=O)C1Cc2c(c3ccccc3oc2=O)O1.
What is the InChIKey of 3-hydroxy-3-(4-oxo-2,3-dihydrofuro[3,2-c]chromen-2-yl)butanal?
The InChIKey is NIUUJYUVPHMDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O5/c1-15(18,6-7-16)12-8-10-13(20-12)9-4-2-3-5-11(9)19-14(10)17/h2-5,7,12,18H,6,8H2,1H3.
What are the key properties of 3-hydroxy-3-(4-oxo-2,3-dihydrofuro[3,2-c]chromen-2-yl)butanal?
3-hydroxy-3-(4-oxo-2,3-dihydrofuro[3,2-c]chromen-2-yl)butanal has a molecular weight of 274.27 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-(4-oxo-2,3-dihydrofuro[3,2-c]chromen-2-yl)butanal is sourced from PubChem (CID 11832587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).