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

C17H14O5 — CID 10590166

IUPAC(3E,3aS,8bR)-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,8b-dihydro-3aH-indeno[1,2-b]furan-2-one
SMILESCC1=C[C@@H](O/C=C2/C(=O)O[C@H]3c4ccccc4C[C@@H]23)OC1=O
InChIInChI=1S/C17H14O5/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/h2-6,8,12,14-15H,7H2,1H3/b13-8+/t12-,14-,15-/m0/s1
InChIKeyXHSDUVBUZOUAOQ-XBESVWMLSA-N
MW298.29 g/mol
LogP2.19
Rot. Bonds2

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

(3E,3aS,8bR)-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,8b-dihydro-3aH-indeno[1,2-b]furan-2-one (PubChem CID 10590166) has the molecular formula C17H14O5 and a molecular weight of 298.29 g/mol. Its IUPAC name is (3E,3aS,8bR)-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,8b-dihydro-3aH-indeno[1,2-b]furan-2-one.

Molecular Properties

Compound Name(3E,3aS,8bR)-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,8b-dihydro-3aH-indeno[1,2-b]furan-2-one
PubChem CID10590166
Molecular FormulaC17H14O5
Molecular Weight298.29 g/mol
Exact Mass298.08
IUPAC Name(3E,3aS,8bR)-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,8b-dihydro-3aH-indeno[1,2-b]furan-2-one
SMILESCC1=C[C@@H](O/C=C2/C(=O)O[C@H]3c4ccccc4C[C@@H]23)OC1=O
InChIInChI=1S/C17H14O5/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/h2-6,8,12,14-15H,7H2,1H3/b13-8+/t12-,14-,15-/m0/s1
InChIKeyXHSDUVBUZOUAOQ-XBESVWMLSA-N
XLogP2.19
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 52.19
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,3aS,8bR)-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,8b-dihydro-3aH-indeno[1,2-b]furan-2-one?
The IUPAC name of (3E,3aS,8bR)-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,8b-dihydro-3aH-indeno[1,2-b]furan-2-one (CID 10590166) is (3E,3aS,8bR)-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,8b-dihydro-3aH-indeno[1,2-b]furan-2-one.
What is the SMILES notation for (3E,3aS,8bR)-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,8b-dihydro-3aH-indeno[1,2-b]furan-2-one?
The canonical SMILES for (3E,3aS,8bR)-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,8b-dihydro-3aH-indeno[1,2-b]furan-2-one is CC1=C[C@@H](O/C=C2/C(=O)O[C@H]3c4ccccc4C[C@@H]23)OC1=O.
What is the InChIKey of (3E,3aS,8bR)-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,8b-dihydro-3aH-indeno[1,2-b]furan-2-one?
The InChIKey is XHSDUVBUZOUAOQ-XBESVWMLSA-N. The full InChI is InChI=1S/C17H14O5/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/h2-6,8,12,14-15H,7H2,1H3/b13-8+/t12-,14-,15-/m0/s1.
What are the key properties of (3E,3aS,8bR)-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,8b-dihydro-3aH-indeno[1,2-b]furan-2-one?
(3E,3aS,8bR)-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,8b-dihydro-3aH-indeno[1,2-b]furan-2-one has a molecular weight of 298.29 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,3aS,8bR)-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,8b-dihydro-3aH-indeno[1,2-b]furan-2-one is sourced from PubChem (CID 10590166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).