(5-methyl-1,8-dimethylidene-2-oxo-4,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-9-yl) acetate

C17H20O4 — CID 14137538

IUPAC(5-methyl-1,8-dimethylidene-2-oxo-4,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-9-yl) acetate
SMILESC=C1CCC2=C(C)CC3OC(=O)C(=C)C3C(OC(C)=O)C12
InChIInChI=1S/C17H20O4/c1-8-5-6-12-9(2)7-13-15(10(3)17(19)21-13)16(14(8)12)20-11(4)18/h13-16H,1,3,5-7H2,2,4H3
InChIKeyMAOQLCPOSIMTNI-UHFFFAOYSA-N
MW288.34 g/mol
LogP2.70
Rot. Bonds1

About (5-methyl-1,8-dimethylidene-2-oxo-4,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-9-yl) acetate

(5-methyl-1,8-dimethylidene-2-oxo-4,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-9-yl) acetate (PubChem CID 14137538) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is (5-methyl-1,8-dimethylidene-2-oxo-4,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-9-yl) acetate.

Molecular Properties

Compound Name(5-methyl-1,8-dimethylidene-2-oxo-4,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-9-yl) acetate
PubChem CID14137538
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Name(5-methyl-1,8-dimethylidene-2-oxo-4,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-9-yl) acetate
SMILESC=C1CCC2=C(C)CC3OC(=O)C(=C)C3C(OC(C)=O)C12
InChIInChI=1S/C17H20O4/c1-8-5-6-12-9(2)7-13-15(10(3)17(19)21-13)16(14(8)12)20-11(4)18/h13-16H,1,3,5-7H2,2,4H3
InChIKeyMAOQLCPOSIMTNI-UHFFFAOYSA-N
XLogP2.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3aR,4R,5Z,9R,11aS)-9-hydroxy-6-methyl-3,10-dimethylidene-2-oxo-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] acetate
CID 101168228
(4-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-8-yl) acetate
CID 163048624
[(3aR,4R,5E,9E,11aS)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
CID 5281475
[(3aR,4R,5E,11aS)-6-methyl-3,10-dimethylidene-2,9-dioxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
CID 162881065
[(5E,9E)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
CID 5383546
[(3aS,4S,5E,11aS)-6-methyl-3,10-dimethylidene-2,9-dioxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
CID 162881064
[(3aR,4R,5E,9Z,11aS)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
CID 162871707
[(3aR,4R,5E,9S,11aS)-9-acetyloxy-6-methyl-3,10-dimethylidene-2-oxo-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate
CID 44588011
(9-hydroxy-6-methyl-3,10-dimethylidene-2-oxo-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl) 2-methylbut-2-enoate
CID 75053405
[(3S,7R,8R,9E,12R)-10-methyl-6-methylidene-5,14-dioxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] acetate
CID 129294599
(1S,5R,6S,13S)-6-hydroxy-8-methyl-4-methylidene-2-oxatricyclo[7.3.1.05,13]tridec-8-en-3-one
CID 139190613
[(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

Frequently Asked Questions

What is the IUPAC name of (5-methyl-1,8-dimethylidene-2-oxo-4,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-9-yl) acetate?
The IUPAC name of (5-methyl-1,8-dimethylidene-2-oxo-4,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-9-yl) acetate (CID 14137538) is (5-methyl-1,8-dimethylidene-2-oxo-4,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-9-yl) acetate.
What is the SMILES notation for (5-methyl-1,8-dimethylidene-2-oxo-4,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-9-yl) acetate?
The canonical SMILES for (5-methyl-1,8-dimethylidene-2-oxo-4,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-9-yl) acetate is C=C1CCC2=C(C)CC3OC(=O)C(=C)C3C(OC(C)=O)C12.
What is the InChIKey of (5-methyl-1,8-dimethylidene-2-oxo-4,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-9-yl) acetate?
The InChIKey is MAOQLCPOSIMTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4/c1-8-5-6-12-9(2)7-13-15(10(3)17(19)21-13)16(14(8)12)20-11(4)18/h13-16H,1,3,5-7H2,2,4H3.
What are the key properties of (5-methyl-1,8-dimethylidene-2-oxo-4,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-9-yl) acetate?
(5-methyl-1,8-dimethylidene-2-oxo-4,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-9-yl) acetate has a molecular weight of 288.34 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1,8-dimethylidene-2-oxo-4,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-9-yl) acetate is sourced from PubChem (CID 14137538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).