(3E)-8-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-4,4a,5,6,7,8,8a,8b-octahydro-3aH-indeno[1,2-b]furan-2-one

C18H22O5 — CID 70852780

IUPAC(3E)-8-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-4,4a,5,6,7,8,8a,8b-octahydro-3aH-indeno[1,2-b]furan-2-one
SMILESCC1=CC(O/C=C2/C(=O)OC3C2CC2CCCC(C)C23)OC1=O
InChIInChI=1S/C18H22O5/c1-9-4-3-5-11-7-12-13(18(20)23-16(12)15(9)11)8-21-14-6-10(2)17(19)22-14/h6,8-9,11-12,14-16H,3-5,7H2,1-2H3/b13-8+
InChIKeyJKNJHZDWJDUDEZ-MDWZMJQESA-N
MW318.37 g/mol
LogP2.71
Rot. Bonds2

About (3E)-8-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-4,4a,5,6,7,8,8a,8b-octahydro-3aH-indeno[1,2-b]furan-2-one

(3E)-8-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-4,4a,5,6,7,8,8a,8b-octahydro-3aH-indeno[1,2-b]furan-2-one (PubChem CID 70852780) has the molecular formula C18H22O5 and a molecular weight of 318.37 g/mol. Its IUPAC name is (3E)-8-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-4,4a,5,6,7,8,8a,8b-octahydro-3aH-indeno[1,2-b]furan-2-one.

Molecular Properties

Compound Name(3E)-8-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-4,4a,5,6,7,8,8a,8b-octahydro-3aH-indeno[1,2-b]furan-2-one
PubChem CID70852780
Molecular FormulaC18H22O5
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Name(3E)-8-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-4,4a,5,6,7,8,8a,8b-octahydro-3aH-indeno[1,2-b]furan-2-one
SMILESCC1=CC(O/C=C2/C(=O)OC3C2CC2CCCC(C)C23)OC1=O
InChIInChI=1S/C18H22O5/c1-9-4-3-5-11-7-12-13(18(20)23-16(12)15(9)11)8-21-14-6-10(2)17(19)22-14/h6,8-9,11-12,14-16H,3-5,7H2,1-2H3/b13-8+
InChIKeyJKNJHZDWJDUDEZ-MDWZMJQESA-N
XLogP2.71
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-8-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-4,4a,5,6,7,8,8a,8b-octahydro-3aH-indeno[1,2-b]furan-2-one?
The IUPAC name of (3E)-8-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-4,4a,5,6,7,8,8a,8b-octahydro-3aH-indeno[1,2-b]furan-2-one (CID 70852780) is (3E)-8-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-4,4a,5,6,7,8,8a,8b-octahydro-3aH-indeno[1,2-b]furan-2-one.
What is the SMILES notation for (3E)-8-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-4,4a,5,6,7,8,8a,8b-octahydro-3aH-indeno[1,2-b]furan-2-one?
The canonical SMILES for (3E)-8-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-4,4a,5,6,7,8,8a,8b-octahydro-3aH-indeno[1,2-b]furan-2-one is CC1=CC(O/C=C2/C(=O)OC3C2CC2CCCC(C)C23)OC1=O.
What is the InChIKey of (3E)-8-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-4,4a,5,6,7,8,8a,8b-octahydro-3aH-indeno[1,2-b]furan-2-one?
The InChIKey is JKNJHZDWJDUDEZ-MDWZMJQESA-N. The full InChI is InChI=1S/C18H22O5/c1-9-4-3-5-11-7-12-13(18(20)23-16(12)15(9)11)8-21-14-6-10(2)17(19)22-14/h6,8-9,11-12,14-16H,3-5,7H2,1-2H3/b13-8+.
What are the key properties of (3E)-8-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-4,4a,5,6,7,8,8a,8b-octahydro-3aH-indeno[1,2-b]furan-2-one?
(3E)-8-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-4,4a,5,6,7,8,8a,8b-octahydro-3aH-indeno[1,2-b]furan-2-one has a molecular weight of 318.37 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-8-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-4,4a,5,6,7,8,8a,8b-octahydro-3aH-indeno[1,2-b]furan-2-one is sourced from PubChem (CID 70852780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).