3H-furan-2-one

C24H24O12 — CID 158499564

IUPAC3H-furan-2-one
SMILESO=C1CC=CO1.O=C1CC=CO1.O=C1CC=CO1.O=C1CC=CO1.O=C1CC=CO1.O=C1CC=CO1
InChIInChI=1S/6C4H4O2/c6*5-4-2-1-3-6-4/h6*1,3H,2H2
InChIKeyHJSJWJFWTZQWPX-UHFFFAOYSA-N
MW504.44 g/mol
LogP2.68
Rot. Bonds

About 3H-furan-2-one

3H-furan-2-one (PubChem CID 158499564) has the molecular formula C24H24O12 and a molecular weight of 504.44 g/mol. Its IUPAC name is 3H-furan-2-one.

Molecular Properties

Compound Name3H-furan-2-one
PubChem CID158499564
Molecular FormulaC24H24O12
Molecular Weight504.44 g/mol
Exact Mass504.13
IUPAC Name3H-furan-2-one
SMILESO=C1CC=CO1.O=C1CC=CO1.O=C1CC=CO1.O=C1CC=CO1.O=C1CC=CO1.O=C1CC=CO1
InChIInChI=1S/6C4H4O2/c6*5-4-2-1-3-6-4/h6*1,3H,2H2
InChIKeyHJSJWJFWTZQWPX-UHFFFAOYSA-N
XLogP2.68
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.44
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 3H-furan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3H-furan-2-one
CID 140988440
3H-furan-2-one;hydrate
CID 141489763
sodium;carbanide;3H-furan-2-one
CID 88538140
furan-2-carbaldehyde;3H-furan-2-one
CID 162124020
5H-1,3-dioxepin-4-one
CID 141047885
(7Z)-3,4,5,6-tetrahydrooxocin-2-one
CID 101144342
CID 175367401
CID 175367401
4H-1,3-oxazol-5-one
CID 67918221
3,5-dihydro-2H-oxazepin-4-one
CID 160725038
3,4-dihydropyran-2-one;phenylmethoxymethylbenzene
CID 70150314
acetic acid;azane;3H-furan-2-imine
CID 174604327
barium(2+);4H-chromene;oxygen(2-)
CID 87914530

Frequently Asked Questions

What is the IUPAC name of 3H-furan-2-one?
The IUPAC name of 3H-furan-2-one (CID 158499564) is 3H-furan-2-one.
What is the SMILES notation for 3H-furan-2-one?
The canonical SMILES for 3H-furan-2-one is O=C1CC=CO1.O=C1CC=CO1.O=C1CC=CO1.O=C1CC=CO1.O=C1CC=CO1.O=C1CC=CO1.
What is the InChIKey of 3H-furan-2-one?
The InChIKey is HJSJWJFWTZQWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/6C4H4O2/c6*5-4-2-1-3-6-4/h6*1,3H,2H2.
What are the key properties of 3H-furan-2-one?
3H-furan-2-one has a molecular weight of 504.44 g/mol, XLogP of 2.68, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-furan-2-one is sourced from PubChem (CID 158499564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).