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

C19H18O6 — CID 162947536

IUPAC4-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
SMILESCC1=CC(OC=C2C(=O)OC3c4c(C)ccc(C)c4C(O)C23)OC1=O
InChIInChI=1S/C19H18O6/c1-8-4-5-9(2)14-13(8)16(20)15-11(19(22)25-17(14)15)7-23-12-6-10(3)18(21)24-12/h4-7,12,15-17,20H,1-3H3
InChIKeyVTDCLRRDQIBELF-UHFFFAOYSA-N
MW342.35 g/mol
LogP2.29
Rot. Bonds2

About 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

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 (PubChem CID 162947536) has the molecular formula C19H18O6 and a molecular weight of 342.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID162947536
Molecular FormulaC19H18O6
Molecular Weight342.35 g/mol
Exact Mass342.11
IUPAC Name4-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
SMILESCC1=CC(OC=C2C(=O)OC3c4c(C)ccc(C)c4C(O)C23)OC1=O
InChIInChI=1S/C19H18O6/c1-8-4-5-9(2)14-13(8)16(20)15-11(19(22)25-17(14)15)7-23-12-6-10(3)18(21)24-12/h4-7,12,15-17,20H,1-3H3
InChIKeyVTDCLRRDQIBELF-UHFFFAOYSA-N
XLogP2.29
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 52.29
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'}

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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
(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
(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
(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
(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
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
(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
[(3E,3aS,8bS)-8,8-dimethyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-2-oxo-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-4-yl] acetate
CID 121382320
[(3E,3aS,4S,8bS)-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-2-oxo-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-4-yl] acetate
CID 24796587

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=CC(OC=C2C(=O)OC3c4c(C)ccc(C)c4C(O)C23)OC1=O.
What is the InChIKey of 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?
The InChIKey is VTDCLRRDQIBELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O6/c1-8-4-5-9(2)14-13(8)16(20)15-11(19(22)25-17(14)15)7-23-12-6-10(3)18(21)24-12/h4-7,12,15-17,20H,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 342.35 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162947536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).