[(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

C17H20O4 — CID 124871071

IUPAC[(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
SMILESC=C1[C@H]2[C@@H]3OC(=O)C(=C)[C@H]3CCC(=C)[C@@H]2C[C@@H]1OC(C)=O
InChIInChI=1S/C17H20O4/c1-8-5-6-12-9(2)17(19)21-16(12)15-10(3)14(7-13(8)15)20-11(4)18/h12-16H,1-3,5-7H2,4H3/t12-,13+,14+,15-,16-/m1/s1
InChIKeyGKMFOEIZCLMZDE-LYYZXLFJSA-N
MW288.34 g/mol
LogP2.56
Rot. Bonds1

About [(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

[(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 (PubChem CID 124871071) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID124871071
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Name[(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
SMILESC=C1[C@H]2[C@@H]3OC(=O)C(=C)[C@H]3CCC(=C)[C@@H]2C[C@@H]1OC(C)=O
InChIInChI=1S/C17H20O4/c1-8-5-6-12-9(2)17(19)21-16(12)15-10(3)14(7-13(8)15)20-11(4)18/h12-16H,1-3,5-7H2,4H3/t12-,13+,14+,15-,16-/m1/s1
InChIKeyGKMFOEIZCLMZDE-LYYZXLFJSA-N
XLogP2.56
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 ≤ 52.56
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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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1[C@H]2[C@@H]3OC(=O)C(=C)[C@H]3CCC(=C)[C@@H]2C[C@@H]1OC(C)=O.
What is the InChIKey of [(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?
The InChIKey is GKMFOEIZCLMZDE-LYYZXLFJSA-N. The full InChI is InChI=1S/C17H20O4/c1-8-5-6-12-9(2)17(19)21-16(12)15-10(3)14(7-13(8)15)20-11(4)18/h12-16H,1-3,5-7H2,4H3/t12-,13+,14+,15-,16-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 288.34 g/mol, XLogP of 2.56, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 124871071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).