[(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

C17H22O4 — CID 163011729

IUPAC[(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
SMILESC=C1C(=O)O[C@@H]2C[C@@H](C)C3=C(C[C@@H]12)[C@H](C)[C@H](OC(C)=O)C3
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/h8-9,14-16H,3,5-7H2,1-2,4H3/t8-,9+,14+,15-,16-/m1/s1
InChIKeyFOUBXDSMSLGPPB-ZXMYZHBBSA-N
MW290.36 g/mol
LogP2.78
Rot. Bonds1

About [(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

[(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 (PubChem CID 163011729) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163011729
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name[(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
SMILESC=C1C(=O)O[C@@H]2C[C@@H](C)C3=C(C[C@@H]12)[C@H](C)[C@H](OC(C)=O)C3
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/h8-9,14-16H,3,5-7H2,1-2,4H3/t8-,9+,14+,15-,16-/m1/s1
InChIKeyFOUBXDSMSLGPPB-ZXMYZHBBSA-N
XLogP2.78
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 ≤ 52.78
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 [(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 with MolForge

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Related Compounds

[(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
[(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
(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
(8-hydroxy-5,8a-dimethyl-3-methylidene-2-oxo-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-7-yl) acetate
CID 162936230
[(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
(3,6,10-trimethylidene-2,5-dioxo-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-9-yl) acetate
CID 163083891
(14-hydroxy-10,14-dimethyl-5-methylidene-6-oxo-2,7-dioxatetracyclo[9.3.0.01,3.04,8]tetradecan-12-yl) acetate
CID 75220968
(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,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,5R,8aR,9R,9aS)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,7,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] acetate
CID 162978099
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1C(=O)O[C@@H]2C[C@@H](C)C3=C(C[C@@H]12)[C@H](C)[C@H](OC(C)=O)C3.
What is the InChIKey of [(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?
The InChIKey is FOUBXDSMSLGPPB-ZXMYZHBBSA-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/h8-9,14-16H,3,5-7H2,1-2,4H3/t8-,9+,14+,15-,16-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 290.36 g/mol, XLogP of 2.78, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163011729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).