[(3aR,8R,9E,11aS)-10-methyl-3,6-dimethylidene-2,5-dioxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-8-yl] acetate

C17H20O5 — CID 162662954

IUPAC[(3aR,8R,9E,11aS)-10-methyl-3,6-dimethylidene-2,5-dioxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-8-yl] acetate
SMILESC=C1C[C@@H](OC(C)=O)/C=C(\C)C[C@@H]2OC(=O)C(=C)[C@H]2CC1=O
InChIInChI=1S/C17H20O5/c1-9-5-13(21-12(4)18)7-10(2)15(19)8-14-11(3)17(20)22-16(14)6-9/h5,13-14,16H,2-3,6-8H2,1,4H3/b9-5+/t13-,14+,16-/m0/s1
InChIKeyACXDSBYQWXAQBT-GHACPMAISA-N
MW304.34 g/mol
LogP2.27
Rot. Bonds1

About [(3aR,8R,9E,11aS)-10-methyl-3,6-dimethylidene-2,5-dioxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-8-yl] acetate

[(3aR,8R,9E,11aS)-10-methyl-3,6-dimethylidene-2,5-dioxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-8-yl] acetate (PubChem CID 162662954) has the molecular formula C17H20O5 and a molecular weight of 304.34 g/mol. Its IUPAC name is [(3aR,8R,9E,11aS)-10-methyl-3,6-dimethylidene-2,5-dioxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-8-yl] acetate.

Molecular Properties

Compound Name[(3aR,8R,9E,11aS)-10-methyl-3,6-dimethylidene-2,5-dioxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-8-yl] acetate
PubChem CID162662954
Molecular FormulaC17H20O5
Molecular Weight304.34 g/mol
Exact Mass304.13
IUPAC Name[(3aR,8R,9E,11aS)-10-methyl-3,6-dimethylidene-2,5-dioxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-8-yl] acetate
SMILESC=C1C[C@@H](OC(C)=O)/C=C(\C)C[C@@H]2OC(=O)C(=C)[C@H]2CC1=O
InChIInChI=1S/C17H20O5/c1-9-5-13(21-12(4)18)7-10(2)15(19)8-14-11(3)17(20)22-16(14)6-9/h5,13-14,16H,2-3,6-8H2,1,4H3/b9-5+/t13-,14+,16-/m0/s1
InChIKeyACXDSBYQWXAQBT-GHACPMAISA-N
XLogP2.27
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3aR,8R,9E,11aS)-10-methyl-3,6-dimethylidene-2,5-dioxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-8-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3aR,8R,9E,11aS)-10-methyl-3,6-dimethylidene-2,5-dioxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-8-yl] acetate?
The IUPAC name of [(3aR,8R,9E,11aS)-10-methyl-3,6-dimethylidene-2,5-dioxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-8-yl] acetate (CID 162662954) is [(3aR,8R,9E,11aS)-10-methyl-3,6-dimethylidene-2,5-dioxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-8-yl] acetate.
What is the SMILES notation for [(3aR,8R,9E,11aS)-10-methyl-3,6-dimethylidene-2,5-dioxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-8-yl] acetate?
The canonical SMILES for [(3aR,8R,9E,11aS)-10-methyl-3,6-dimethylidene-2,5-dioxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-8-yl] acetate is C=C1C[C@@H](OC(C)=O)/C=C(\C)C[C@@H]2OC(=O)C(=C)[C@H]2CC1=O.
What is the InChIKey of [(3aR,8R,9E,11aS)-10-methyl-3,6-dimethylidene-2,5-dioxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-8-yl] acetate?
The InChIKey is ACXDSBYQWXAQBT-GHACPMAISA-N. The full InChI is InChI=1S/C17H20O5/c1-9-5-13(21-12(4)18)7-10(2)15(19)8-14-11(3)17(20)22-16(14)6-9/h5,13-14,16H,2-3,6-8H2,1,4H3/b9-5+/t13-,14+,16-/m0/s1.
What are the key properties of [(3aR,8R,9E,11aS)-10-methyl-3,6-dimethylidene-2,5-dioxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-8-yl] acetate?
[(3aR,8R,9E,11aS)-10-methyl-3,6-dimethylidene-2,5-dioxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-8-yl] acetate has a molecular weight of 304.34 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,8R,9E,11aS)-10-methyl-3,6-dimethylidene-2,5-dioxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-8-yl] acetate is sourced from PubChem (CID 162662954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).