(3Z,3aR,4R,8bR)-4-hydroxy-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,8b-dihydro-3aH-indeno[1,2-b]furan-2-one

C17H14O6 — CID 132565358

IUPAC(3Z,3aR,4R,8bR)-4-hydroxy-3-[[(2R)-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]3c4ccccc4[C@H](O)[C@@H]23)OC1=O
InChIInChI=1S/C17H14O6/c1-8-6-12(22-16(8)19)21-7-11-13-14(18)9-4-2-3-5-10(9)15(13)23-17(11)20/h2-7,12-15,18H,1H3/b11-7-/t12-,13-,14+,15+/m1/s1
InChIKeyPDIIDVGOQKYTHE-GKHLTANKSA-N
MW314.29 g/mol
LogP1.68
Rot. Bonds2

About (3Z,3aR,4R,8bR)-4-hydroxy-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,8b-dihydro-3aH-indeno[1,2-b]furan-2-one

(3Z,3aR,4R,8bR)-4-hydroxy-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,8b-dihydro-3aH-indeno[1,2-b]furan-2-one (PubChem CID 132565358) has the molecular formula C17H14O6 and a molecular weight of 314.29 g/mol. Its IUPAC name is (3Z,3aR,4R,8bR)-4-hydroxy-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,8b-dihydro-3aH-indeno[1,2-b]furan-2-one.

Molecular Properties

Compound Name(3Z,3aR,4R,8bR)-4-hydroxy-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,8b-dihydro-3aH-indeno[1,2-b]furan-2-one
PubChem CID132565358
Molecular FormulaC17H14O6
Molecular Weight314.29 g/mol
Exact Mass314.08
IUPAC Name(3Z,3aR,4R,8bR)-4-hydroxy-3-[[(2R)-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]3c4ccccc4[C@H](O)[C@@H]23)OC1=O
InChIInChI=1S/C17H14O6/c1-8-6-12(22-16(8)19)21-7-11-13-14(18)9-4-2-3-5-10(9)15(13)23-17(11)20/h2-7,12-15,18H,1H3/b11-7-/t12-,13-,14+,15+/m1/s1
InChIKeyPDIIDVGOQKYTHE-GKHLTANKSA-N
XLogP1.68
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3Z,3aR,4R,8bR)-4-hydroxy-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,8b-dihydro-3aH-indeno[1,2-b]furan-2-one with MolForge

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Related Compounds

(3E,3aR,4R,8bR)-4-hydroxy-7,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,8b-dihydro-3aH-indeno[1,2-b]furan-2-one
CID 51041887
4-hydroxy-5,8-dimethyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-4,8b-dihydro-3aH-indeno[1,2-b]furan-2-one
CID 162947536
(3Z)-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,8b-dihydro-3aH-indeno[1,2-b]furan-2-one
CID 70873306
(3E,3aS,4R,8bS)-4-hydroxy-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one
CID 10545535
4-methyl-2-[(2-oxo-4-phenyloxolan-3-ylidene)methoxy]-2H-furan-5-one
CID 71966699
(3E,3aR,6aR)-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-6,6a-dihydro-3aH-cyclopenta[b]furan-2-one
CID 11806992
(2R)-2-[(E)-[(3aS,6aS)-4,5-dihydroxy-2-oxo-3,3a,4,5,6,6a-hexahydropentalen-1-ylidene]methoxy]-4-methyl-2H-furan-5-one
CID 157101567
(3E,3aS,6aS)-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,6a-dihydro-3aH-cyclopenta[b]furan-2-one
CID 10900976
(3E,3aR,5S,8bS)-5-hydroxy-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one
CID 5281396
(4Z,7E)-2,6-dimethyl-7-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-3,6-dihydro-2H-oxocin-8-one
CID 143088484
(1E)-1-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-3-phenyl-4,8b-dihydro-3aH-indeno[2,1-b]pyrrol-2-one
CID 139496569
(3E)-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-1-benzofuran-2-one
CID 7313520

Frequently Asked Questions

What is the IUPAC name of (3Z,3aR,4R,8bR)-4-hydroxy-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,8b-dihydro-3aH-indeno[1,2-b]furan-2-one?
The IUPAC name of (3Z,3aR,4R,8bR)-4-hydroxy-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,8b-dihydro-3aH-indeno[1,2-b]furan-2-one (CID 132565358) is (3Z,3aR,4R,8bR)-4-hydroxy-3-[[(2R)-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 (3Z,3aR,4R,8bR)-4-hydroxy-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,8b-dihydro-3aH-indeno[1,2-b]furan-2-one?
The canonical SMILES for (3Z,3aR,4R,8bR)-4-hydroxy-3-[[(2R)-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]3c4ccccc4[C@H](O)[C@@H]23)OC1=O.
What is the InChIKey of (3Z,3aR,4R,8bR)-4-hydroxy-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,8b-dihydro-3aH-indeno[1,2-b]furan-2-one?
The InChIKey is PDIIDVGOQKYTHE-GKHLTANKSA-N. The full InChI is InChI=1S/C17H14O6/c1-8-6-12(22-16(8)19)21-7-11-13-14(18)9-4-2-3-5-10(9)15(13)23-17(11)20/h2-7,12-15,18H,1H3/b11-7-/t12-,13-,14+,15+/m1/s1.
What are the key properties of (3Z,3aR,4R,8bR)-4-hydroxy-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,8b-dihydro-3aH-indeno[1,2-b]furan-2-one?
(3Z,3aR,4R,8bR)-4-hydroxy-3-[[(2R)-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 314.29 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,3aR,4R,8bR)-4-hydroxy-3-[[(2R)-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 132565358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).