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

C20H24O5 — CID 172749606

IUPAC(3E)-5,8,8-trimethyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one
SMILESCC1=CC(O/C=C2/C(=O)OC3C4=C(CC23)C(C)CCC4(C)C)OC1=O
InChIInChI=1S/C20H24O5/c1-10-5-6-20(3,4)16-12(10)8-13-14(19(22)25-17(13)16)9-23-15-7-11(2)18(21)24-15/h7,9-10,13,15,17H,5-6,8H2,1-4H3/b14-9+
InChIKeyKEOQXENEHBJOJF-NTEUORMPSA-N
MW344.41 g/mol
LogP3.41
Rot. Bonds2

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

(3E)-5,8,8-trimethyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one (PubChem CID 172749606) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is (3E)-5,8,8-trimethyl-3-[(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)-5,8,8-trimethyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one
PubChem CID172749606
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Name(3E)-5,8,8-trimethyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one
SMILESCC1=CC(O/C=C2/C(=O)OC3C4=C(CC23)C(C)CCC4(C)C)OC1=O
InChIInChI=1S/C20H24O5/c1-10-5-6-20(3,4)16-12(10)8-13-14(19(22)25-17(13)16)9-23-15-7-11(2)18(21)24-15/h7,9-10,13,15,17H,5-6,8H2,1-4H3/b14-9+
InChIKeyKEOQXENEHBJOJF-NTEUORMPSA-N
XLogP3.41
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-5,8,8-trimethyl-3-[(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)-5,8,8-trimethyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one (CID 172749606) is (3E)-5,8,8-trimethyl-3-[(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)-5,8,8-trimethyl-3-[(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)-5,8,8-trimethyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one is CC1=CC(O/C=C2/C(=O)OC3C4=C(CC23)C(C)CCC4(C)C)OC1=O.
What is the InChIKey of (3E)-5,8,8-trimethyl-3-[(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 KEOQXENEHBJOJF-NTEUORMPSA-N. The full InChI is InChI=1S/C20H24O5/c1-10-5-6-20(3,4)16-12(10)8-13-14(19(22)25-17(13)16)9-23-15-7-11(2)18(21)24-15/h7,9-10,13,15,17H,5-6,8H2,1-4H3/b14-9+.
What are the key properties of (3E)-5,8,8-trimethyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one?
(3E)-5,8,8-trimethyl-3-[(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 344.41 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5,8,8-trimethyl-3-[(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 172749606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).