(6,9-dimethyl-3-methylidene-2,7-dioxo-4,5,6,6a,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl) acetate

C17H20O5 — CID 155908206

IUPAC(6,9-dimethyl-3-methylidene-2,7-dioxo-4,5,6,6a,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl) acetate
SMILESC=C1C(=O)OC2C1C(OC(C)=O)CC(C)C1C(=O)C=C(C)C21
InChIInChI=1S/C17H20O5/c1-7-5-11(19)13-8(2)6-12(21-10(4)18)15-9(3)17(20)22-16(15)14(7)13/h5,8,12-16H,3,6H2,1-2,4H3
InChIKeyVETNMUXXCNEZFK-UHFFFAOYSA-N
MW304.34 g/mol
LogP1.82
Rot. Bonds1

About (6,9-dimethyl-3-methylidene-2,7-dioxo-4,5,6,6a,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl) acetate

(6,9-dimethyl-3-methylidene-2,7-dioxo-4,5,6,6a,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl) acetate (PubChem CID 155908206) has the molecular formula C17H20O5 and a molecular weight of 304.34 g/mol. Its IUPAC name is (6,9-dimethyl-3-methylidene-2,7-dioxo-4,5,6,6a,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl) acetate.

Molecular Properties

Compound Name(6,9-dimethyl-3-methylidene-2,7-dioxo-4,5,6,6a,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl) acetate
PubChem CID155908206
Molecular FormulaC17H20O5
Molecular Weight304.34 g/mol
Exact Mass304.13
IUPAC Name(6,9-dimethyl-3-methylidene-2,7-dioxo-4,5,6,6a,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl) acetate
SMILESC=C1C(=O)OC2C1C(OC(C)=O)CC(C)C1C(=O)C=C(C)C21
InChIInChI=1S/C17H20O5/c1-7-5-11(19)13-8(2)6-12(21-10(4)18)15-9(3)17(20)22-16(15)14(7)13/h5,8,12-16H,3,6H2,1-2,4H3
InChIKeyVETNMUXXCNEZFK-UHFFFAOYSA-N
XLogP1.82
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(3aR,4S,6aR,8S,9aR,9bR)-4-acetyloxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] acetate
CID 14137176
[(3aR,4S,6S,6aS,9bR)-6,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6,6a,7,8,9b-octahydroazuleno[4,5-b]furan-4-yl] acetate
CID 162867029
[(3R,3aS,4R,6R,6aR,9aS,9bS)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 162924638
(9-methyl-3-methylidene-2,7-dioxospiro[3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-6,2'-oxirane]-4-yl) 2-methylbut-2-enoate
CID 163010650
[(3aR,4S,6S,6aS,9aS,9bR)-9a-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6,6a,7,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] acetate
CID 163026269
(3aR,4S,6S,6aS,9aR,9bR)-4-hydroxy-9-(hydroxymethyl)-6-methyl-3-methylidene-4,5,6,6a,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2,7-dione
CID 102090445
[(3aR,4R,6aS,9aR,9bR)-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] acetate
CID 638213
[(3aR,4S,6aR,9aR,9bR)-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] acetate
CID 14039178
(6-acetyloxy-7-methoxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl) acetate
CID 85134494
[(1R,3S,5S,6R,10S,11R)-3,12-dimethyl-7-methylidene-8-oxo-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-en-5-yl] acetate
CID 14466131
[(1R,3S,5S,6R,10S)-3,12-dimethyl-7-methylidene-8-oxo-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-en-5-yl] acetate
CID 76764519
[(4R,7E)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] acetate
CID 154790210

Frequently Asked Questions

What is the IUPAC name of (6,9-dimethyl-3-methylidene-2,7-dioxo-4,5,6,6a,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl) acetate?
The IUPAC name of (6,9-dimethyl-3-methylidene-2,7-dioxo-4,5,6,6a,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl) acetate (CID 155908206) is (6,9-dimethyl-3-methylidene-2,7-dioxo-4,5,6,6a,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl) acetate.
What is the SMILES notation for (6,9-dimethyl-3-methylidene-2,7-dioxo-4,5,6,6a,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl) acetate?
The canonical SMILES for (6,9-dimethyl-3-methylidene-2,7-dioxo-4,5,6,6a,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl) acetate is C=C1C(=O)OC2C1C(OC(C)=O)CC(C)C1C(=O)C=C(C)C21.
What is the InChIKey of (6,9-dimethyl-3-methylidene-2,7-dioxo-4,5,6,6a,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl) acetate?
The InChIKey is VETNMUXXCNEZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O5/c1-7-5-11(19)13-8(2)6-12(21-10(4)18)15-9(3)17(20)22-16(15)14(7)13/h5,8,12-16H,3,6H2,1-2,4H3.
What are the key properties of (6,9-dimethyl-3-methylidene-2,7-dioxo-4,5,6,6a,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl) acetate?
(6,9-dimethyl-3-methylidene-2,7-dioxo-4,5,6,6a,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl) acetate has a molecular weight of 304.34 g/mol, XLogP of 1.82, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6,9-dimethyl-3-methylidene-2,7-dioxo-4,5,6,6a,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl) acetate is sourced from PubChem (CID 155908206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).