(8,8-dimethyl-2-oxo-3a,4,5,6,7,8b-hexahydro-3H-indeno[1,2-b]furan-5-yl) acetate

C15H20O4 — CID 613722

IUPAC(8,8-dimethyl-2-oxo-3a,4,5,6,7,8b-hexahydro-3H-indeno[1,2-b]furan-5-yl) acetate
SMILESCC(=O)OC1CCC(C)(C)C2=C1CC1CC(=O)OC21
InChIInChI=1S/C15H20O4/c1-8(16)18-11-4-5-15(2,3)13-10(11)6-9-7-12(17)19-14(9)13/h9,11,14H,4-7H2,1-3H3
InChIKeyYXFCVQOLOMKQJX-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.37
Rot. Bonds1

About (8,8-dimethyl-2-oxo-3a,4,5,6,7,8b-hexahydro-3H-indeno[1,2-b]furan-5-yl) acetate

(8,8-dimethyl-2-oxo-3a,4,5,6,7,8b-hexahydro-3H-indeno[1,2-b]furan-5-yl) acetate (PubChem CID 613722) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (8,8-dimethyl-2-oxo-3a,4,5,6,7,8b-hexahydro-3H-indeno[1,2-b]furan-5-yl) acetate.

Molecular Properties

Compound Name(8,8-dimethyl-2-oxo-3a,4,5,6,7,8b-hexahydro-3H-indeno[1,2-b]furan-5-yl) acetate
PubChem CID613722
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(8,8-dimethyl-2-oxo-3a,4,5,6,7,8b-hexahydro-3H-indeno[1,2-b]furan-5-yl) acetate
SMILESCC(=O)OC1CCC(C)(C)C2=C1CC1CC(=O)OC21
InChIInChI=1S/C15H20O4/c1-8(16)18-11-4-5-15(2,3)13-10(11)6-9-7-12(17)19-14(9)13/h9,11,14H,4-7H2,1-3H3
InChIKeyYXFCVQOLOMKQJX-UHFFFAOYSA-N
XLogP2.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (8,8-dimethyl-2-oxo-3a,4,5,6,7,8b-hexahydro-3H-indeno[1,2-b]furan-5-yl) acetate with MolForge

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Related Compounds

(3aR,5S,8bS)-5-hydroxy-8,8-dimethyl-3a,4,5,6,7,8b-hexahydro-3H-indeno[1,2-b]furan-2-one
CID 10900204
[(5S,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-5-yl] acetate
CID 123365222
(9a-methoxy-3,8a-dimethyl-5-methylidene-2-oxo-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-6-yl) acetate
CID 75528873
[(4aS,7R,7aS)-7-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-1-yl] acetate
CID 117070388
[(3aS,5R,6R,6aR)-6-acetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate
CID 10890066
[(3aR,5R,6S,6aS)-6-acetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate
CID 10354358
[(1R,4R,5aS,9aS)-1-acetyloxy-6,6,9a-trimethyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-4-yl] acetate
CID 11783070
[(1S,5S)-5-acetyloxy-1,2,3,4,5,6,7,8-octahydronaphthalen-1-yl] acetate
CID 10658458
[(4R)-5-methylidene-2-oxooxan-4-yl] acetate
CID 162949780
(3a,5a-dimethyl-2-oxo-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e][1]benzofuran-6-yl) acetate
CID 519054
[3-[(1E)-3-hydroxy-3-methylpenta-1,4-dienyl]-2,4,4-trimethylcyclohex-2-en-1-yl] acetate
CID 177250693
[(3aS,5aR,6S,9bS)-3,5a,9-trimethyl-2,8-dioxo-3a,4,5,6,7,9b-hexahydro-3H-benzo[g][1]benzofuran-6-yl] acetate
CID 101115958

Frequently Asked Questions

What is the IUPAC name of (8,8-dimethyl-2-oxo-3a,4,5,6,7,8b-hexahydro-3H-indeno[1,2-b]furan-5-yl) acetate?
The IUPAC name of (8,8-dimethyl-2-oxo-3a,4,5,6,7,8b-hexahydro-3H-indeno[1,2-b]furan-5-yl) acetate (CID 613722) is (8,8-dimethyl-2-oxo-3a,4,5,6,7,8b-hexahydro-3H-indeno[1,2-b]furan-5-yl) acetate.
What is the SMILES notation for (8,8-dimethyl-2-oxo-3a,4,5,6,7,8b-hexahydro-3H-indeno[1,2-b]furan-5-yl) acetate?
The canonical SMILES for (8,8-dimethyl-2-oxo-3a,4,5,6,7,8b-hexahydro-3H-indeno[1,2-b]furan-5-yl) acetate is CC(=O)OC1CCC(C)(C)C2=C1CC1CC(=O)OC21.
What is the InChIKey of (8,8-dimethyl-2-oxo-3a,4,5,6,7,8b-hexahydro-3H-indeno[1,2-b]furan-5-yl) acetate?
The InChIKey is YXFCVQOLOMKQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-8(16)18-11-4-5-15(2,3)13-10(11)6-9-7-12(17)19-14(9)13/h9,11,14H,4-7H2,1-3H3.
What are the key properties of (8,8-dimethyl-2-oxo-3a,4,5,6,7,8b-hexahydro-3H-indeno[1,2-b]furan-5-yl) acetate?
(8,8-dimethyl-2-oxo-3a,4,5,6,7,8b-hexahydro-3H-indeno[1,2-b]furan-5-yl) acetate has a molecular weight of 264.32 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8,8-dimethyl-2-oxo-3a,4,5,6,7,8b-hexahydro-3H-indeno[1,2-b]furan-5-yl) acetate is sourced from PubChem (CID 613722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).