(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

C19H18O6 — CID 51041887

IUPAC(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
SMILESCC1=C[C@H](O/C=C2/C(=O)O[C@H]3c4c(ccc(C)c4C)[C@H](O)[C@@H]23)OC1=O
InChIInChI=1S/C19H18O6/c1-8-4-5-11-14(10(8)3)17-15(16(11)20)12(19(22)25-17)7-23-13-6-9(2)18(21)24-13/h4-7,13,15-17,20H,1-3H3/b12-7+/t13-,15-,16+,17+/m1/s1
InChIKeyLFVSQVHIKFDYFI-ISGZTCCGSA-N
MW342.35 g/mol
LogP2.29
Rot. Bonds2

About (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

(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 (PubChem CID 51041887) has the molecular formula C19H18O6 and a molecular weight of 342.35 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID51041887
Molecular FormulaC19H18O6
Molecular Weight342.35 g/mol
Exact Mass342.11
IUPAC Name(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
SMILESCC1=C[C@H](O/C=C2/C(=O)O[C@H]3c4c(ccc(C)c4C)[C@H](O)[C@@H]23)OC1=O
InChIInChI=1S/C19H18O6/c1-8-4-5-11-14(10(8)3)17-15(16(11)20)12(19(22)25-17)7-23-13-6-9(2)18(21)24-13/h4-7,13,15-17,20H,1-3H3/b12-7+/t13-,15-,16+,17+/m1/s1
InChIKeyLFVSQVHIKFDYFI-ISGZTCCGSA-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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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=C[C@H](O/C=C2/C(=O)O[C@H]3c4c(ccc(C)c4C)[C@H](O)[C@@H]23)OC1=O.
What is the InChIKey of (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?
The InChIKey is LFVSQVHIKFDYFI-ISGZTCCGSA-N. The full InChI is InChI=1S/C19H18O6/c1-8-4-5-11-14(10(8)3)17-15(16(11)20)12(19(22)25-17)7-23-13-6-9(2)18(21)24-13/h4-7,13,15-17,20H,1-3H3/b12-7+/t13-,15-,16+,17+/m1/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 51041887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).