(3E)-3-[2-(4-methyl-5-oxo-2H-furan-2-yl)ethylidene]-4,8b-dihydro-3aH-indeno[1,2-b]furan-2-one

C18H16O4 — CID 10902534

IUPAC(3E)-3-[2-(4-methyl-5-oxo-2H-furan-2-yl)ethylidene]-4,8b-dihydro-3aH-indeno[1,2-b]furan-2-one
SMILESCC1=CC(C/C=C2/C(=O)OC3c4ccccc4CC23)OC1=O
InChIInChI=1S/C18H16O4/c1-10-8-12(21-17(10)19)6-7-14-15-9-11-4-2-3-5-13(11)16(15)22-18(14)20/h2-5,7-8,12,15-16H,6,9H2,1H3/b14-7+
InChIKeyIFPRJYMPRBUUTK-VGOFMYFVSA-N
MW296.32 g/mol
LogP2.64
Rot. Bonds2

About (3E)-3-[2-(4-methyl-5-oxo-2H-furan-2-yl)ethylidene]-4,8b-dihydro-3aH-indeno[1,2-b]furan-2-one

(3E)-3-[2-(4-methyl-5-oxo-2H-furan-2-yl)ethylidene]-4,8b-dihydro-3aH-indeno[1,2-b]furan-2-one (PubChem CID 10902534) has the molecular formula C18H16O4 and a molecular weight of 296.32 g/mol. Its IUPAC name is (3E)-3-[2-(4-methyl-5-oxo-2H-furan-2-yl)ethylidene]-4,8b-dihydro-3aH-indeno[1,2-b]furan-2-one.

Molecular Properties

Compound Name(3E)-3-[2-(4-methyl-5-oxo-2H-furan-2-yl)ethylidene]-4,8b-dihydro-3aH-indeno[1,2-b]furan-2-one
PubChem CID10902534
Molecular FormulaC18H16O4
Molecular Weight296.32 g/mol
Exact Mass296.10
IUPAC Name(3E)-3-[2-(4-methyl-5-oxo-2H-furan-2-yl)ethylidene]-4,8b-dihydro-3aH-indeno[1,2-b]furan-2-one
SMILESCC1=CC(C/C=C2/C(=O)OC3c4ccccc4CC23)OC1=O
InChIInChI=1S/C18H16O4/c1-10-8-12(21-17(10)19)6-7-14-15-9-11-4-2-3-5-13(11)16(15)22-18(14)20/h2-5,7-8,12,15-16H,6,9H2,1H3/b14-7+
InChIKeyIFPRJYMPRBUUTK-VGOFMYFVSA-N
XLogP2.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[2-(4-methyl-5-oxo-2H-furan-2-yl)ethylidene]-4,8b-dihydro-3aH-indeno[1,2-b]furan-2-one?
The IUPAC name of (3E)-3-[2-(4-methyl-5-oxo-2H-furan-2-yl)ethylidene]-4,8b-dihydro-3aH-indeno[1,2-b]furan-2-one (CID 10902534) is (3E)-3-[2-(4-methyl-5-oxo-2H-furan-2-yl)ethylidene]-4,8b-dihydro-3aH-indeno[1,2-b]furan-2-one.
What is the SMILES notation for (3E)-3-[2-(4-methyl-5-oxo-2H-furan-2-yl)ethylidene]-4,8b-dihydro-3aH-indeno[1,2-b]furan-2-one?
The canonical SMILES for (3E)-3-[2-(4-methyl-5-oxo-2H-furan-2-yl)ethylidene]-4,8b-dihydro-3aH-indeno[1,2-b]furan-2-one is CC1=CC(C/C=C2/C(=O)OC3c4ccccc4CC23)OC1=O.
What is the InChIKey of (3E)-3-[2-(4-methyl-5-oxo-2H-furan-2-yl)ethylidene]-4,8b-dihydro-3aH-indeno[1,2-b]furan-2-one?
The InChIKey is IFPRJYMPRBUUTK-VGOFMYFVSA-N. The full InChI is InChI=1S/C18H16O4/c1-10-8-12(21-17(10)19)6-7-14-15-9-11-4-2-3-5-13(11)16(15)22-18(14)20/h2-5,7-8,12,15-16H,6,9H2,1H3/b14-7+.
What are the key properties of (3E)-3-[2-(4-methyl-5-oxo-2H-furan-2-yl)ethylidene]-4,8b-dihydro-3aH-indeno[1,2-b]furan-2-one?
(3E)-3-[2-(4-methyl-5-oxo-2H-furan-2-yl)ethylidene]-4,8b-dihydro-3aH-indeno[1,2-b]furan-2-one has a molecular weight of 296.32 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[2-(4-methyl-5-oxo-2H-furan-2-yl)ethylidene]-4,8b-dihydro-3aH-indeno[1,2-b]furan-2-one is sourced from PubChem (CID 10902534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).