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

C17H22O5 — CID 162982124

IUPAC[(6E,10S,11aR)-6,10-dimethyl-2,9-dioxo-4,5,8,10,11,11a-hexahydrocyclodeca[b]furan-3-yl]methyl acetate
SMILESCC(=O)OCC1=C2CC/C(C)=C/CC(=O)[C@@H](C)C[C@H]2OC1=O
InChIInChI=1S/C17H22O5/c1-10-4-6-13-14(9-21-12(3)18)17(20)22-16(13)8-11(2)15(19)7-5-10/h5,11,16H,4,6-9H2,1-3H3/b10-5+/t11-,16+/m0/s1
InChIKeySPCAJSVWHVQVEN-UAQWABNPSA-N
MW306.36 g/mol
LogP2.50
Rot. Bonds2

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

[(6E,10S,11aR)-6,10-dimethyl-2,9-dioxo-4,5,8,10,11,11a-hexahydrocyclodeca[b]furan-3-yl]methyl acetate (PubChem CID 162982124) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is [(6E,10S,11aR)-6,10-dimethyl-2,9-dioxo-4,5,8,10,11,11a-hexahydrocyclodeca[b]furan-3-yl]methyl acetate.

Molecular Properties

Compound Name[(6E,10S,11aR)-6,10-dimethyl-2,9-dioxo-4,5,8,10,11,11a-hexahydrocyclodeca[b]furan-3-yl]methyl acetate
PubChem CID162982124
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Name[(6E,10S,11aR)-6,10-dimethyl-2,9-dioxo-4,5,8,10,11,11a-hexahydrocyclodeca[b]furan-3-yl]methyl acetate
SMILESCC(=O)OCC1=C2CC/C(C)=C/CC(=O)[C@@H](C)C[C@H]2OC1=O
InChIInChI=1S/C17H22O5/c1-10-4-6-13-14(9-21-12(3)18)17(20)22-16(13)8-11(2)15(19)7-5-10/h5,11,16H,4,6-9H2,1-3H3/b10-5+/t11-,16+/m0/s1
InChIKeySPCAJSVWHVQVEN-UAQWABNPSA-N
XLogP2.50
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(6E,10S,11aR)-6,10-dimethyl-2,9-dioxo-4,5,8,10,11,11a-hexahydrocyclodeca[b]furan-3-yl]methyl acetate?
The IUPAC name of [(6E,10S,11aR)-6,10-dimethyl-2,9-dioxo-4,5,8,10,11,11a-hexahydrocyclodeca[b]furan-3-yl]methyl acetate (CID 162982124) is [(6E,10S,11aR)-6,10-dimethyl-2,9-dioxo-4,5,8,10,11,11a-hexahydrocyclodeca[b]furan-3-yl]methyl acetate.
What is the SMILES notation for [(6E,10S,11aR)-6,10-dimethyl-2,9-dioxo-4,5,8,10,11,11a-hexahydrocyclodeca[b]furan-3-yl]methyl acetate?
The canonical SMILES for [(6E,10S,11aR)-6,10-dimethyl-2,9-dioxo-4,5,8,10,11,11a-hexahydrocyclodeca[b]furan-3-yl]methyl acetate is CC(=O)OCC1=C2CC/C(C)=C/CC(=O)[C@@H](C)C[C@H]2OC1=O.
What is the InChIKey of [(6E,10S,11aR)-6,10-dimethyl-2,9-dioxo-4,5,8,10,11,11a-hexahydrocyclodeca[b]furan-3-yl]methyl acetate?
The InChIKey is SPCAJSVWHVQVEN-UAQWABNPSA-N. The full InChI is InChI=1S/C17H22O5/c1-10-4-6-13-14(9-21-12(3)18)17(20)22-16(13)8-11(2)15(19)7-5-10/h5,11,16H,4,6-9H2,1-3H3/b10-5+/t11-,16+/m0/s1.
What are the key properties of [(6E,10S,11aR)-6,10-dimethyl-2,9-dioxo-4,5,8,10,11,11a-hexahydrocyclodeca[b]furan-3-yl]methyl acetate?
[(6E,10S,11aR)-6,10-dimethyl-2,9-dioxo-4,5,8,10,11,11a-hexahydrocyclodeca[b]furan-3-yl]methyl acetate has a molecular weight of 306.36 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6E,10S,11aR)-6,10-dimethyl-2,9-dioxo-4,5,8,10,11,11a-hexahydrocyclodeca[b]furan-3-yl]methyl acetate is sourced from PubChem (CID 162982124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).