[(3aR,4R,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-2-(acetyloxymethyl)but-2-enoate

C22H28O6 — CID 163015793

IUPAC[(3aR,4R,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-2-(acetyloxymethyl)but-2-enoate
SMILESC=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)C[C@@H](OC(=O)/C(=C/C)COC(C)=O)[C@@H]12
InChIInChI=1S/C22H28O6/c1-6-17(12-26-16(5)23)22(25)28-19-11-14(3)9-7-8-13(2)10-18-20(19)15(4)21(24)27-18/h6,9-10,18-20H,4,7-8,11-12H2,1-3,5H3/b13-10+,14-9+,17-6+/t18-,19-,20+/m1/s1
InChIKeyXSSVQBRBIVEDFV-BOZXGXCHSA-N
MW388.46 g/mol
LogP3.58
Rot. Bonds4

About [(3aR,4R,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-2-(acetyloxymethyl)but-2-enoate

[(3aR,4R,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-2-(acetyloxymethyl)but-2-enoate (PubChem CID 163015793) has the molecular formula C22H28O6 and a molecular weight of 388.46 g/mol. Its IUPAC name is [(3aR,4R,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-2-(acetyloxymethyl)but-2-enoate.

Molecular Properties

Compound Name[(3aR,4R,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-2-(acetyloxymethyl)but-2-enoate
PubChem CID163015793
Molecular FormulaC22H28O6
Molecular Weight388.46 g/mol
Exact Mass388.19
IUPAC Name[(3aR,4R,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-2-(acetyloxymethyl)but-2-enoate
SMILESC=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)C[C@@H](OC(=O)/C(=C/C)COC(C)=O)[C@@H]12
InChIInChI=1S/C22H28O6/c1-6-17(12-26-16(5)23)22(25)28-19-11-14(3)9-7-8-13(2)10-18-20(19)15(4)21(24)27-18/h6,9-10,18-20H,4,7-8,11-12H2,1-3,5H3/b13-10+,14-9+,17-6+/t18-,19-,20+/m1/s1
InChIKeyXSSVQBRBIVEDFV-BOZXGXCHSA-N
XLogP3.58
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3aR,4R,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-2-(acetyloxymethyl)but-2-enoate 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,4R,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-2-(acetyloxymethyl)but-2-enoate?
The IUPAC name of [(3aR,4R,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-2-(acetyloxymethyl)but-2-enoate (CID 163015793) is [(3aR,4R,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-2-(acetyloxymethyl)but-2-enoate.
What is the SMILES notation for [(3aR,4R,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-2-(acetyloxymethyl)but-2-enoate?
The canonical SMILES for [(3aR,4R,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-2-(acetyloxymethyl)but-2-enoate is C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)C[C@@H](OC(=O)/C(=C/C)COC(C)=O)[C@@H]12.
What is the InChIKey of [(3aR,4R,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-2-(acetyloxymethyl)but-2-enoate?
The InChIKey is XSSVQBRBIVEDFV-BOZXGXCHSA-N. The full InChI is InChI=1S/C22H28O6/c1-6-17(12-26-16(5)23)22(25)28-19-11-14(3)9-7-8-13(2)10-18-20(19)15(4)21(24)27-18/h6,9-10,18-20H,4,7-8,11-12H2,1-3,5H3/b13-10+,14-9+,17-6+/t18-,19-,20+/m1/s1.
What are the key properties of [(3aR,4R,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-2-(acetyloxymethyl)but-2-enoate?
[(3aR,4R,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-2-(acetyloxymethyl)but-2-enoate has a molecular weight of 388.46 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-2-(acetyloxymethyl)but-2-enoate is sourced from PubChem (CID 163015793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).