[(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

C17H22O4 — CID 162867029

IUPAC[(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
SMILESC=C1C(=O)O[C@H]2C3=C(C)CC[C@H]3[C@@H](C)C[C@H](OC(C)=O)[C@@H]12
InChIInChI=1S/C17H22O4/c1-8-5-6-12-9(2)7-13(20-11(4)18)15-10(3)17(19)21-16(15)14(8)12/h9,12-13,15-16H,3,5-7H2,1-2,4H3/t9-,12-,13-,15+,16-/m0/s1
InChIKeyRRNWMIXHLLIWET-ATONCRMDSA-N
MW290.36 g/mol
LogP2.78
Rot. Bonds1

About [(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

[(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 (PubChem CID 162867029) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162867029
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name[(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
SMILESC=C1C(=O)O[C@H]2C3=C(C)CC[C@H]3[C@@H](C)C[C@H](OC(C)=O)[C@@H]12
InChIInChI=1S/C17H22O4/c1-8-5-6-12-9(2)7-13(20-11(4)18)15-10(3)17(19)21-16(15)14(8)12/h9,12-13,15-16H,3,5-7H2,1-2,4H3/t9-,12-,13-,15+,16-/m0/s1
InChIKeyRRNWMIXHLLIWET-ATONCRMDSA-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,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 with MolForge

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Related Compounds

[(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
(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
[(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
[(3aR,4R,6E,10E,14S,15aR)-6,10,14-trimethyl-3-methylidene-2,15-dioxo-4,5,8,9,12,13,14,15a-octahydro-3aH-cyclotetradeca[b]furan-4-yl] acetate
CID 163114961
[(3aR,6aR,8S,9aS,9bR)-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] acetate
CID 124871071
[(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
[(3aS,5R,5aS,6S,8R,8aS,9R,9aR)-9-acetyloxy-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 162918505
[(3aS,6E,8R,9S,10E,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate
CID 162891451
(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
(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
[(6Z,10Z)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
CID 6436774

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1C(=O)O[C@H]2C3=C(C)CC[C@H]3[C@@H](C)C[C@H](OC(C)=O)[C@@H]12.
What is the InChIKey of [(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?
The InChIKey is RRNWMIXHLLIWET-ATONCRMDSA-N. The full InChI is InChI=1S/C17H22O4/c1-8-5-6-12-9(2)7-13(20-11(4)18)15-10(3)17(19)21-16(15)14(8)12/h9,12-13,15-16H,3,5-7H2,1-2,4H3/t9-,12-,13-,15+,16-/m0/s1.
What are the key properties of [(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?
[(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 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,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 is sourced from PubChem (CID 162867029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).