[(3E,3aS,4S,8bS)-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-2,7-dioxo-4,5,6,8b-tetrahydro-3aH-indeno[1,2-b]furan-4-yl] acetate

C21H22O8 — CID 71537875

IUPAC[(3E,3aS,4S,8bS)-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-2,7-dioxo-4,5,6,8b-tetrahydro-3aH-indeno[1,2-b]furan-4-yl] acetate
SMILESCC(=O)O[C@@H]1C2=C([C@H]3OC(=O)/C(=C/O[C@H]4C=C(C)C(=O)O4)[C@@H]13)C(C)(C)C(=O)CC2
InChIInChI=1S/C21H22O8/c1-9-7-14(28-19(9)24)26-8-12-15-17(27-10(2)22)11-5-6-13(23)21(3,4)16(11)18(15)29-20(12)25/h7-8,14-15,17-18H,5-6H2,1-4H3/b12-8+/t14-,15+,17-,18+/m1/s1
InChIKeyGHBVBPVXEMMTGY-RMXVWQQMSA-N
MW402.40 g/mol
LogP1.89
Rot. Bonds3

About [(3E,3aS,4S,8bS)-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-2,7-dioxo-4,5,6,8b-tetrahydro-3aH-indeno[1,2-b]furan-4-yl] acetate

[(3E,3aS,4S,8bS)-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-2,7-dioxo-4,5,6,8b-tetrahydro-3aH-indeno[1,2-b]furan-4-yl] acetate (PubChem CID 71537875) has the molecular formula C21H22O8 and a molecular weight of 402.40 g/mol. Its IUPAC name is [(3E,3aS,4S,8bS)-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-2,7-dioxo-4,5,6,8b-tetrahydro-3aH-indeno[1,2-b]furan-4-yl] acetate.

Molecular Properties

Compound Name[(3E,3aS,4S,8bS)-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-2,7-dioxo-4,5,6,8b-tetrahydro-3aH-indeno[1,2-b]furan-4-yl] acetate
PubChem CID71537875
Molecular FormulaC21H22O8
Molecular Weight402.40 g/mol
Exact Mass402.13
IUPAC Name[(3E,3aS,4S,8bS)-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-2,7-dioxo-4,5,6,8b-tetrahydro-3aH-indeno[1,2-b]furan-4-yl] acetate
SMILESCC(=O)O[C@@H]1C2=C([C@H]3OC(=O)/C(=C/O[C@H]4C=C(C)C(=O)O4)[C@@H]13)C(C)(C)C(=O)CC2
InChIInChI=1S/C21H22O8/c1-9-7-14(28-19(9)24)26-8-12-15-17(27-10(2)22)11-5-6-13(23)21(3,4)16(11)18(15)29-20(12)25/h7-8,14-15,17-18H,5-6H2,1-4H3/b12-8+/t14-,15+,17-,18+/m1/s1
InChIKeyGHBVBPVXEMMTGY-RMXVWQQMSA-N
XLogP1.89
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3E,3aS,4S,8bS)-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-2,7-dioxo-4,5,6,8b-tetrahydro-3aH-indeno[1,2-b]furan-4-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3E,3aS,4S,8bS)-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-2,7-dioxo-4,5,6,8b-tetrahydro-3aH-indeno[1,2-b]furan-4-yl] acetate?
The IUPAC name of [(3E,3aS,4S,8bS)-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-2,7-dioxo-4,5,6,8b-tetrahydro-3aH-indeno[1,2-b]furan-4-yl] acetate (CID 71537875) is [(3E,3aS,4S,8bS)-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-2,7-dioxo-4,5,6,8b-tetrahydro-3aH-indeno[1,2-b]furan-4-yl] acetate.
What is the SMILES notation for [(3E,3aS,4S,8bS)-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-2,7-dioxo-4,5,6,8b-tetrahydro-3aH-indeno[1,2-b]furan-4-yl] acetate?
The canonical SMILES for [(3E,3aS,4S,8bS)-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-2,7-dioxo-4,5,6,8b-tetrahydro-3aH-indeno[1,2-b]furan-4-yl] acetate is CC(=O)O[C@@H]1C2=C([C@H]3OC(=O)/C(=C/O[C@H]4C=C(C)C(=O)O4)[C@@H]13)C(C)(C)C(=O)CC2.
What is the InChIKey of [(3E,3aS,4S,8bS)-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-2,7-dioxo-4,5,6,8b-tetrahydro-3aH-indeno[1,2-b]furan-4-yl] acetate?
The InChIKey is GHBVBPVXEMMTGY-RMXVWQQMSA-N. The full InChI is InChI=1S/C21H22O8/c1-9-7-14(28-19(9)24)26-8-12-15-17(27-10(2)22)11-5-6-13(23)21(3,4)16(11)18(15)29-20(12)25/h7-8,14-15,17-18H,5-6H2,1-4H3/b12-8+/t14-,15+,17-,18+/m1/s1.
What are the key properties of [(3E,3aS,4S,8bS)-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-2,7-dioxo-4,5,6,8b-tetrahydro-3aH-indeno[1,2-b]furan-4-yl] acetate?
[(3E,3aS,4S,8bS)-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-2,7-dioxo-4,5,6,8b-tetrahydro-3aH-indeno[1,2-b]furan-4-yl] acetate has a molecular weight of 402.40 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E,3aS,4S,8bS)-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-2,7-dioxo-4,5,6,8b-tetrahydro-3aH-indeno[1,2-b]furan-4-yl] acetate is sourced from PubChem (CID 71537875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).