(1,5,8-trimethyl-2,7-dioxo-1,3a,4,5,5a,6,9,9a-octahydroazuleno[6,5-b]furan-9-yl) acetate

C17H22O5 — CID 74074172

IUPAC(1,5,8-trimethyl-2,7-dioxo-1,3a,4,5,5a,6,9,9a-octahydroazuleno[6,5-b]furan-9-yl) acetate
SMILESCC(=O)OC1C2=C(C)C(=O)CC2C(C)CC2OC(=O)C(C)C21
InChIInChI=1S/C17H22O5/c1-7-5-13-15(9(3)17(20)22-13)16(21-10(4)18)14-8(2)12(19)6-11(7)14/h7,9,11,13,15-16H,5-6H2,1-4H3
InChIKeyMCFUCWGPIFPMDR-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.04
Rot. Bonds1

About (1,5,8-trimethyl-2,7-dioxo-1,3a,4,5,5a,6,9,9a-octahydroazuleno[6,5-b]furan-9-yl) acetate

(1,5,8-trimethyl-2,7-dioxo-1,3a,4,5,5a,6,9,9a-octahydroazuleno[6,5-b]furan-9-yl) acetate (PubChem CID 74074172) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is (1,5,8-trimethyl-2,7-dioxo-1,3a,4,5,5a,6,9,9a-octahydroazuleno[6,5-b]furan-9-yl) acetate.

Molecular Properties

Compound Name(1,5,8-trimethyl-2,7-dioxo-1,3a,4,5,5a,6,9,9a-octahydroazuleno[6,5-b]furan-9-yl) acetate
PubChem CID74074172
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Name(1,5,8-trimethyl-2,7-dioxo-1,3a,4,5,5a,6,9,9a-octahydroazuleno[6,5-b]furan-9-yl) acetate
SMILESCC(=O)OC1C2=C(C)C(=O)CC2C(C)CC2OC(=O)C(C)C21
InChIInChI=1S/C17H22O5/c1-7-5-13-15(9(3)17(20)22-13)16(21-10(4)18)14-8(2)12(19)6-11(7)14/h7,9,11,13,15-16H,5-6H2,1-4H3
InChIKeyMCFUCWGPIFPMDR-UHFFFAOYSA-N
XLogP2.04
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1,5,8-trimethyl-2,7-dioxo-1,3a,4,5,5a,6,9,9a-octahydroazuleno[6,5-b]furan-9-yl) acetate with MolForge

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Related Compounds

(1S,3aR,5S,9S,9aS)-9-hydroxy-1,5,8-trimethyl-1,3a,4,5,5a,6,9,9a-octahydroazuleno[6,5-b]furan-2,7-dione
CID 118701348
(1R,3aS,5S,5aS,9aR)-1,5,8-trimethyl-1,3a,4,5,5a,6,9,9a-octahydroazuleno[6,5-b]furan-2,7-dione
CID 162924921
(3aR,5S,5aR,9aR)-1,5,8-trimethyl-1,3a,4,5,5a,6,9,9a-octahydroazuleno[6,5-b]furan-2,7-dione
CID 11357095
[(3S,3aS,4R,6Z,10R,11aR)-9-acetyloxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,10,11,11a-octahydro-3H-cyclodeca[b]furan-4-yl] 2-methylpropanoate
CID 10249210
(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-8-yl) acetate
CID 170231141
[(3S,3aR,4S,7S,8aR)-6-(2-hydroxyethyl)-3,7-dimethyl-2-oxo-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-4-yl] acetate
CID 72708602
[(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
[(3S,3aS,4R,6Z,10R,11aR)-9-hydroxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,10,11,11a-octahydro-3H-cyclodeca[b]furan-4-yl] 2-methylpropanoate
CID 11724705
[(1S,3aR,5S,5aS,6S,8aS,9aR)-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydro-1H-azuleno[6,5-b]furan-6-yl] acetate
CID 163010670
[(1S,3aR,5R,5aS,8aR,9S,9aR)-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] (E)-2-methylbut-2-enoate
CID 162923894
(1S,3aR,5R,5aS,8aS,9R,9aS)-9-hydroxy-1,5,8a-trimethyl-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,7-b]furan-2,8-dione
CID 21456122
(2-methyl-3-methylidene-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-methylprop-2-enoate
CID 89057256

Frequently Asked Questions

What is the IUPAC name of (1,5,8-trimethyl-2,7-dioxo-1,3a,4,5,5a,6,9,9a-octahydroazuleno[6,5-b]furan-9-yl) acetate?
The IUPAC name of (1,5,8-trimethyl-2,7-dioxo-1,3a,4,5,5a,6,9,9a-octahydroazuleno[6,5-b]furan-9-yl) acetate (CID 74074172) is (1,5,8-trimethyl-2,7-dioxo-1,3a,4,5,5a,6,9,9a-octahydroazuleno[6,5-b]furan-9-yl) acetate.
What is the SMILES notation for (1,5,8-trimethyl-2,7-dioxo-1,3a,4,5,5a,6,9,9a-octahydroazuleno[6,5-b]furan-9-yl) acetate?
The canonical SMILES for (1,5,8-trimethyl-2,7-dioxo-1,3a,4,5,5a,6,9,9a-octahydroazuleno[6,5-b]furan-9-yl) acetate is CC(=O)OC1C2=C(C)C(=O)CC2C(C)CC2OC(=O)C(C)C21.
What is the InChIKey of (1,5,8-trimethyl-2,7-dioxo-1,3a,4,5,5a,6,9,9a-octahydroazuleno[6,5-b]furan-9-yl) acetate?
The InChIKey is MCFUCWGPIFPMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O5/c1-7-5-13-15(9(3)17(20)22-13)16(21-10(4)18)14-8(2)12(19)6-11(7)14/h7,9,11,13,15-16H,5-6H2,1-4H3.
What are the key properties of (1,5,8-trimethyl-2,7-dioxo-1,3a,4,5,5a,6,9,9a-octahydroazuleno[6,5-b]furan-9-yl) acetate?
(1,5,8-trimethyl-2,7-dioxo-1,3a,4,5,5a,6,9,9a-octahydroazuleno[6,5-b]furan-9-yl) acetate has a molecular weight of 306.36 g/mol, XLogP of 2.04, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,5,8-trimethyl-2,7-dioxo-1,3a,4,5,5a,6,9,9a-octahydroazuleno[6,5-b]furan-9-yl) acetate is sourced from PubChem (CID 74074172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).