(3E)-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

C17H20O5 — CID 59355688

IUPAC(3E)-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)OC3C2CC2CCCCC23)OC1=O
InChIInChI=1S/C17H20O5/c1-9-6-14(21-16(9)18)20-8-13-12-7-10-4-2-3-5-11(10)15(12)22-17(13)19/h6,8,10-12,14-15H,2-5,7H2,1H3/b13-8+
InChIKeyNZNVZPDRLBPCIC-MDWZMJQESA-N
MW304.34 g/mol
LogP2.47
Rot. Bonds2

About (3E)-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)-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 59355688) has the molecular formula C17H20O5 and a molecular weight of 304.34 g/mol. Its IUPAC name is (3E)-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)-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 CID59355688
Molecular FormulaC17H20O5
Molecular Weight304.34 g/mol
Exact Mass304.13
IUPAC Name(3E)-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)OC3C2CC2CCCCC23)OC1=O
InChIInChI=1S/C17H20O5/c1-9-6-14(21-16(9)18)20-8-13-12-7-10-4-2-3-5-11(10)15(12)22-17(13)19/h6,8,10-12,14-15H,2-5,7H2,1H3/b13-8+
InChIKeyNZNVZPDRLBPCIC-MDWZMJQESA-N
XLogP2.47
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 52.47
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)-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)-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 59355688) is (3E)-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)-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)-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)OC3C2CC2CCCCC23)OC1=O.
What is the InChIKey of (3E)-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 NZNVZPDRLBPCIC-MDWZMJQESA-N. The full InChI is InChI=1S/C17H20O5/c1-9-6-14(21-16(9)18)20-8-13-12-7-10-4-2-3-5-11(10)15(12)22-17(13)19/h6,8,10-12,14-15H,2-5,7H2,1H3/b13-8+.
What are the key properties of (3E)-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)-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 304.34 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-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 59355688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).