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

C21H28O6 — CID 101113851

IUPAC[(3aS,7S,10E,11aR)-7-methoxy-3,6-dimethylidene-2,5-dioxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl 3-methylbutanoate
SMILESC=C1C(=O)C[C@H]2C(=C)C(=O)O[C@@H]2/C=C(/COC(=O)CC(C)C)CC[C@@H]1OC
InChIInChI=1S/C21H28O6/c1-12(2)8-20(23)26-11-15-6-7-18(25-5)14(4)17(22)10-16-13(3)21(24)27-19(16)9-15/h9,12,16,18-19H,3-4,6-8,10-11H2,1-2,5H3/b15-9+/t16-,18-,19+/m0/s1
InChIKeyYYNHEPWGKCPFEP-AVKZKWEKSA-N
MW376.45 g/mol
LogP2.92
Rot. Bonds5

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

[(3aS,7S,10E,11aR)-7-methoxy-3,6-dimethylidene-2,5-dioxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl 3-methylbutanoate (PubChem CID 101113851) has the molecular formula C21H28O6 and a molecular weight of 376.45 g/mol. Its IUPAC name is [(3aS,7S,10E,11aR)-7-methoxy-3,6-dimethylidene-2,5-dioxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl 3-methylbutanoate.

Molecular Properties

Compound Name[(3aS,7S,10E,11aR)-7-methoxy-3,6-dimethylidene-2,5-dioxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl 3-methylbutanoate
PubChem CID101113851
Molecular FormulaC21H28O6
Molecular Weight376.45 g/mol
Exact Mass376.19
IUPAC Name[(3aS,7S,10E,11aR)-7-methoxy-3,6-dimethylidene-2,5-dioxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl 3-methylbutanoate
SMILESC=C1C(=O)C[C@H]2C(=C)C(=O)O[C@@H]2/C=C(/COC(=O)CC(C)C)CC[C@@H]1OC
InChIInChI=1S/C21H28O6/c1-12(2)8-20(23)26-11-15-6-7-18(25-5)14(4)17(22)10-16-13(3)21(24)27-19(16)9-15/h9,12,16,18-19H,3-4,6-8,10-11H2,1-2,5H3/b15-9+/t16-,18-,19+/m0/s1
InChIKeyYYNHEPWGKCPFEP-AVKZKWEKSA-N
XLogP2.92
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [(3aS,7S,10E,11aR)-7-methoxy-3,6-dimethylidene-2,5-dioxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl 3-methylbutanoate?
The IUPAC name of [(3aS,7S,10E,11aR)-7-methoxy-3,6-dimethylidene-2,5-dioxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl 3-methylbutanoate (CID 101113851) is [(3aS,7S,10E,11aR)-7-methoxy-3,6-dimethylidene-2,5-dioxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl 3-methylbutanoate.
What is the SMILES notation for [(3aS,7S,10E,11aR)-7-methoxy-3,6-dimethylidene-2,5-dioxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl 3-methylbutanoate?
The canonical SMILES for [(3aS,7S,10E,11aR)-7-methoxy-3,6-dimethylidene-2,5-dioxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl 3-methylbutanoate is C=C1C(=O)C[C@H]2C(=C)C(=O)O[C@@H]2/C=C(/COC(=O)CC(C)C)CC[C@@H]1OC.
What is the InChIKey of [(3aS,7S,10E,11aR)-7-methoxy-3,6-dimethylidene-2,5-dioxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl 3-methylbutanoate?
The InChIKey is YYNHEPWGKCPFEP-AVKZKWEKSA-N. The full InChI is InChI=1S/C21H28O6/c1-12(2)8-20(23)26-11-15-6-7-18(25-5)14(4)17(22)10-16-13(3)21(24)27-19(16)9-15/h9,12,16,18-19H,3-4,6-8,10-11H2,1-2,5H3/b15-9+/t16-,18-,19+/m0/s1.
What are the key properties of [(3aS,7S,10E,11aR)-7-methoxy-3,6-dimethylidene-2,5-dioxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl 3-methylbutanoate?
[(3aS,7S,10E,11aR)-7-methoxy-3,6-dimethylidene-2,5-dioxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl 3-methylbutanoate has a molecular weight of 376.45 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7S,10E,11aR)-7-methoxy-3,6-dimethylidene-2,5-dioxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl 3-methylbutanoate is sourced from PubChem (CID 101113851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).