(3E,3aR,8R,8bS)-8-(hydroxymethyl)-8-methyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one

C19H22O6 — CID 24860211

IUPAC(3E,3aR,8R,8bS)-8-(hydroxymethyl)-8-methyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one
SMILESCC1=C[C@H](O/C=C2/C(=O)O[C@@H]3C4=C(CCC[C@@]4(C)CO)C[C@H]23)OC1=O
InChIInChI=1S/C19H22O6/c1-10-6-14(24-17(10)21)23-8-13-12-7-11-4-3-5-19(2,9-20)15(11)16(12)25-18(13)22/h6,8,12,14,16,20H,3-5,7,9H2,1-2H3/b13-8+/t12-,14-,16+,19+/m1/s1
InChIKeyKYSWLLSZOWOOGF-ZMJOFITKSA-N
MW346.38 g/mol
LogP2.14
Rot. Bonds3

About (3E,3aR,8R,8bS)-8-(hydroxymethyl)-8-methyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one

(3E,3aR,8R,8bS)-8-(hydroxymethyl)-8-methyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one (PubChem CID 24860211) has the molecular formula C19H22O6 and a molecular weight of 346.38 g/mol. Its IUPAC name is (3E,3aR,8R,8bS)-8-(hydroxymethyl)-8-methyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one.

Molecular Properties

Compound Name(3E,3aR,8R,8bS)-8-(hydroxymethyl)-8-methyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one
PubChem CID24860211
Molecular FormulaC19H22O6
Molecular Weight346.38 g/mol
Exact Mass346.14
IUPAC Name(3E,3aR,8R,8bS)-8-(hydroxymethyl)-8-methyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one
SMILESCC1=C[C@H](O/C=C2/C(=O)O[C@@H]3C4=C(CCC[C@@]4(C)CO)C[C@H]23)OC1=O
InChIInChI=1S/C19H22O6/c1-10-6-14(24-17(10)21)23-8-13-12-7-11-4-3-5-19(2,9-20)15(11)16(12)25-18(13)22/h6,8,12,14,16,20H,3-5,7,9H2,1-2H3/b13-8+/t12-,14-,16+,19+/m1/s1
InChIKeyKYSWLLSZOWOOGF-ZMJOFITKSA-N
XLogP2.14
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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,8R,8bS)-8-(hydroxymethyl)-8-methyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one?
The IUPAC name of (3E,3aR,8R,8bS)-8-(hydroxymethyl)-8-methyl-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 24860211) is (3E,3aR,8R,8bS)-8-(hydroxymethyl)-8-methyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one.
What is the SMILES notation for (3E,3aR,8R,8bS)-8-(hydroxymethyl)-8-methyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one?
The canonical SMILES for (3E,3aR,8R,8bS)-8-(hydroxymethyl)-8-methyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one is CC1=C[C@H](O/C=C2/C(=O)O[C@@H]3C4=C(CCC[C@@]4(C)CO)C[C@H]23)OC1=O.
What is the InChIKey of (3E,3aR,8R,8bS)-8-(hydroxymethyl)-8-methyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one?
The InChIKey is KYSWLLSZOWOOGF-ZMJOFITKSA-N. The full InChI is InChI=1S/C19H22O6/c1-10-6-14(24-17(10)21)23-8-13-12-7-11-4-3-5-19(2,9-20)15(11)16(12)25-18(13)22/h6,8,12,14,16,20H,3-5,7,9H2,1-2H3/b13-8+/t12-,14-,16+,19+/m1/s1.
What are the key properties of (3E,3aR,8R,8bS)-8-(hydroxymethyl)-8-methyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one?
(3E,3aR,8R,8bS)-8-(hydroxymethyl)-8-methyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one has a molecular weight of 346.38 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,3aR,8R,8bS)-8-(hydroxymethyl)-8-methyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one is sourced from PubChem (CID 24860211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).