[(3aS,5S,7R,8R,8aR,9aR)-5,8-dimethyl-1-methylidene-2-oxo-3a,4,5,7,8,8a,9,9a-octahydroazuleno[6,5-b]furan-7-yl] acetate

C17H22O4 — CID 162960885

IUPAC[(3aS,5S,7R,8R,8aR,9aR)-5,8-dimethyl-1-methylidene-2-oxo-3a,4,5,7,8,8a,9,9a-octahydroazuleno[6,5-b]furan-7-yl] acetate
SMILESC=C1C(=O)O[C@H]2C[C@H](C)C3=C[C@H](OC(C)=O)[C@H](C)[C@H]3C[C@H]12
InChIInChI=1S/C17H22O4/c1-8-5-16-14(10(3)17(19)21-16)6-13-9(2)15(7-12(8)13)20-11(4)18/h7-9,13-16H,3,5-6H2,1-2,4H3/t8-,9+,13+,14+,15-,16-/m0/s1
InChIKeyOCWCRIIYGMITIH-CDRFEFJXSA-N
MW290.36 g/mol
LogP2.64
Rot. Bonds1

About [(3aS,5S,7R,8R,8aR,9aR)-5,8-dimethyl-1-methylidene-2-oxo-3a,4,5,7,8,8a,9,9a-octahydroazuleno[6,5-b]furan-7-yl] acetate

[(3aS,5S,7R,8R,8aR,9aR)-5,8-dimethyl-1-methylidene-2-oxo-3a,4,5,7,8,8a,9,9a-octahydroazuleno[6,5-b]furan-7-yl] acetate (PubChem CID 162960885) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is [(3aS,5S,7R,8R,8aR,9aR)-5,8-dimethyl-1-methylidene-2-oxo-3a,4,5,7,8,8a,9,9a-octahydroazuleno[6,5-b]furan-7-yl] acetate.

Molecular Properties

Compound Name[(3aS,5S,7R,8R,8aR,9aR)-5,8-dimethyl-1-methylidene-2-oxo-3a,4,5,7,8,8a,9,9a-octahydroazuleno[6,5-b]furan-7-yl] acetate
PubChem CID162960885
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name[(3aS,5S,7R,8R,8aR,9aR)-5,8-dimethyl-1-methylidene-2-oxo-3a,4,5,7,8,8a,9,9a-octahydroazuleno[6,5-b]furan-7-yl] acetate
SMILESC=C1C(=O)O[C@H]2C[C@H](C)C3=C[C@H](OC(C)=O)[C@H](C)[C@H]3C[C@H]12
InChIInChI=1S/C17H22O4/c1-8-5-16-14(10(3)17(19)21-16)6-13-9(2)15(7-12(8)13)20-11(4)18/h7-9,13-16H,3,5-6H2,1-2,4H3/t8-,9+,13+,14+,15-,16-/m0/s1
InChIKeyOCWCRIIYGMITIH-CDRFEFJXSA-N
XLogP2.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.64
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'}

Analyze [(3aS,5S,7R,8R,8aR,9aR)-5,8-dimethyl-1-methylidene-2-oxo-3a,4,5,7,8,8a,9,9a-octahydroazuleno[6,5-b]furan-7-yl] acetate with MolForge

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Related Compounds

[(3aR,5R,7R,8S,9aS)-5,8-dimethyl-1-methylidene-2-oxo-3a,4,5,6,7,8,9,9a-octahydroazuleno[6,5-b]furan-7-yl] acetate
CID 163011729
(3aS,5S,8R)-5,8-dimethyl-1-methylidene-4,5,8,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2,7-dione
CID 11658824
(3aS,5S,8S,8aS,9aR)-5,8-dimethyl-1-methylidene-4,5,8,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2,7-dione
CID 163013562
[(3aS,4S,7S,8aR)-7-methyl-3-methylidene-2-oxo-6-(3-oxobutyl)-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-4-yl] acetate
CID 162928119
8-hydroxy-5,8-dimethyl-1-methylidene-4,5,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2-one
CID 14021501
[(3aS,4aR,7R,8R,8aS,9aR)-7-hydroxy-5,8a-dimethyl-3-methylidene-2-oxo-4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-8-yl] acetate
CID 95790013
[(2S,4R)-4-[(3aR,7S,8aS)-7-methyl-3-methylidene-2-oxo-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-6-yl]-4-hydroxybutan-2-yl] acetate
CID 162867365
[(2R,4S)-4-[(3aR,7S,8aS)-7-methyl-3-methylidene-2-oxo-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-6-yl]-4-hydroxybutan-2-yl] acetate
CID 162867364
[(3aR,5S,5aS,6S,8R,8aS,9aR)-8-hydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] acetate
CID 162975950
(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
(8-hydroxy-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-7-yl) acetate
CID 163075146

Frequently Asked Questions

What is the IUPAC name of [(3aS,5S,7R,8R,8aR,9aR)-5,8-dimethyl-1-methylidene-2-oxo-3a,4,5,7,8,8a,9,9a-octahydroazuleno[6,5-b]furan-7-yl] acetate?
The IUPAC name of [(3aS,5S,7R,8R,8aR,9aR)-5,8-dimethyl-1-methylidene-2-oxo-3a,4,5,7,8,8a,9,9a-octahydroazuleno[6,5-b]furan-7-yl] acetate (CID 162960885) is [(3aS,5S,7R,8R,8aR,9aR)-5,8-dimethyl-1-methylidene-2-oxo-3a,4,5,7,8,8a,9,9a-octahydroazuleno[6,5-b]furan-7-yl] acetate.
What is the SMILES notation for [(3aS,5S,7R,8R,8aR,9aR)-5,8-dimethyl-1-methylidene-2-oxo-3a,4,5,7,8,8a,9,9a-octahydroazuleno[6,5-b]furan-7-yl] acetate?
The canonical SMILES for [(3aS,5S,7R,8R,8aR,9aR)-5,8-dimethyl-1-methylidene-2-oxo-3a,4,5,7,8,8a,9,9a-octahydroazuleno[6,5-b]furan-7-yl] acetate is C=C1C(=O)O[C@H]2C[C@H](C)C3=C[C@H](OC(C)=O)[C@H](C)[C@H]3C[C@H]12.
What is the InChIKey of [(3aS,5S,7R,8R,8aR,9aR)-5,8-dimethyl-1-methylidene-2-oxo-3a,4,5,7,8,8a,9,9a-octahydroazuleno[6,5-b]furan-7-yl] acetate?
The InChIKey is OCWCRIIYGMITIH-CDRFEFJXSA-N. The full InChI is InChI=1S/C17H22O4/c1-8-5-16-14(10(3)17(19)21-16)6-13-9(2)15(7-12(8)13)20-11(4)18/h7-9,13-16H,3,5-6H2,1-2,4H3/t8-,9+,13+,14+,15-,16-/m0/s1.
What are the key properties of [(3aS,5S,7R,8R,8aR,9aR)-5,8-dimethyl-1-methylidene-2-oxo-3a,4,5,7,8,8a,9,9a-octahydroazuleno[6,5-b]furan-7-yl] acetate?
[(3aS,5S,7R,8R,8aR,9aR)-5,8-dimethyl-1-methylidene-2-oxo-3a,4,5,7,8,8a,9,9a-octahydroazuleno[6,5-b]furan-7-yl] acetate has a molecular weight of 290.36 g/mol, XLogP of 2.64, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5S,7R,8R,8aR,9aR)-5,8-dimethyl-1-methylidene-2-oxo-3a,4,5,7,8,8a,9,9a-octahydroazuleno[6,5-b]furan-7-yl] acetate is sourced from PubChem (CID 162960885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).