[(5R,6R,7R,10R)-6-acetyloxy-10-[(1E,3E)-hepta-1,3-dienyl]-3-methylidene-1,4-dioxo-2-oxaspiro[4.5]dec-8-en-7-yl] acetate

C21H24O7 — CID 127045983

IUPAC[(5R,6R,7R,10R)-6-acetyloxy-10-[(1E,3E)-hepta-1,3-dienyl]-3-methylidene-1,4-dioxo-2-oxaspiro[4.5]dec-8-en-7-yl] acetate
SMILESC=C1OC(=O)[C@]2(C1=O)[C@H](/C=C/C=C/CCC)C=C[C@@H](OC(C)=O)[C@@H]2OC(C)=O
InChIInChI=1S/C21H24O7/c1-5-6-7-8-9-10-16-11-12-17(27-14(3)22)19(28-15(4)23)21(16)18(24)13(2)26-20(21)25/h7-12,16-17,19H,2,5-6H2,1,3-4H3/b8-7+,10-9+/t16-,17-,19+,21+/m1/s1
InChIKeyZJKYOCRWJPLOAC-GFGJAKQESA-N
MW388.42 g/mol
LogP2.57
Rot. Bonds6

About [(5R,6R,7R,10R)-6-acetyloxy-10-[(1E,3E)-hepta-1,3-dienyl]-3-methylidene-1,4-dioxo-2-oxaspiro[4.5]dec-8-en-7-yl] acetate

[(5R,6R,7R,10R)-6-acetyloxy-10-[(1E,3E)-hepta-1,3-dienyl]-3-methylidene-1,4-dioxo-2-oxaspiro[4.5]dec-8-en-7-yl] acetate (PubChem CID 127045983) has the molecular formula C21H24O7 and a molecular weight of 388.42 g/mol. Its IUPAC name is [(5R,6R,7R,10R)-6-acetyloxy-10-[(1E,3E)-hepta-1,3-dienyl]-3-methylidene-1,4-dioxo-2-oxaspiro[4.5]dec-8-en-7-yl] acetate.

Molecular Properties

Compound Name[(5R,6R,7R,10R)-6-acetyloxy-10-[(1E,3E)-hepta-1,3-dienyl]-3-methylidene-1,4-dioxo-2-oxaspiro[4.5]dec-8-en-7-yl] acetate
PubChem CID127045983
Molecular FormulaC21H24O7
Molecular Weight388.42 g/mol
Exact Mass388.15
IUPAC Name[(5R,6R,7R,10R)-6-acetyloxy-10-[(1E,3E)-hepta-1,3-dienyl]-3-methylidene-1,4-dioxo-2-oxaspiro[4.5]dec-8-en-7-yl] acetate
SMILESC=C1OC(=O)[C@]2(C1=O)[C@H](/C=C/C=C/CCC)C=C[C@@H](OC(C)=O)[C@@H]2OC(C)=O
InChIInChI=1S/C21H24O7/c1-5-6-7-8-9-10-16-11-12-17(27-14(3)22)19(28-15(4)23)21(16)18(24)13(2)26-20(21)25/h7-12,16-17,19H,2,5-6H2,1,3-4H3/b8-7+,10-9+/t16-,17-,19+,21+/m1/s1
InChIKeyZJKYOCRWJPLOAC-GFGJAKQESA-N
XLogP2.57
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(5R,6R,7R,10R)-6-acetyloxy-10-[(1E,3E)-hepta-1,3-dienyl]-3-methylidene-1,4-dioxo-2-oxaspiro[4.5]dec-8-en-7-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5R,6R,7R,10R)-6-acetyloxy-10-[(1E,3E)-hepta-1,3-dienyl]-3-methylidene-1,4-dioxo-2-oxaspiro[4.5]dec-8-en-7-yl] acetate?
The IUPAC name of [(5R,6R,7R,10R)-6-acetyloxy-10-[(1E,3E)-hepta-1,3-dienyl]-3-methylidene-1,4-dioxo-2-oxaspiro[4.5]dec-8-en-7-yl] acetate (CID 127045983) is [(5R,6R,7R,10R)-6-acetyloxy-10-[(1E,3E)-hepta-1,3-dienyl]-3-methylidene-1,4-dioxo-2-oxaspiro[4.5]dec-8-en-7-yl] acetate.
What is the SMILES notation for [(5R,6R,7R,10R)-6-acetyloxy-10-[(1E,3E)-hepta-1,3-dienyl]-3-methylidene-1,4-dioxo-2-oxaspiro[4.5]dec-8-en-7-yl] acetate?
The canonical SMILES for [(5R,6R,7R,10R)-6-acetyloxy-10-[(1E,3E)-hepta-1,3-dienyl]-3-methylidene-1,4-dioxo-2-oxaspiro[4.5]dec-8-en-7-yl] acetate is C=C1OC(=O)[C@]2(C1=O)[C@H](/C=C/C=C/CCC)C=C[C@@H](OC(C)=O)[C@@H]2OC(C)=O.
What is the InChIKey of [(5R,6R,7R,10R)-6-acetyloxy-10-[(1E,3E)-hepta-1,3-dienyl]-3-methylidene-1,4-dioxo-2-oxaspiro[4.5]dec-8-en-7-yl] acetate?
The InChIKey is ZJKYOCRWJPLOAC-GFGJAKQESA-N. The full InChI is InChI=1S/C21H24O7/c1-5-6-7-8-9-10-16-11-12-17(27-14(3)22)19(28-15(4)23)21(16)18(24)13(2)26-20(21)25/h7-12,16-17,19H,2,5-6H2,1,3-4H3/b8-7+,10-9+/t16-,17-,19+,21+/m1/s1.
What are the key properties of [(5R,6R,7R,10R)-6-acetyloxy-10-[(1E,3E)-hepta-1,3-dienyl]-3-methylidene-1,4-dioxo-2-oxaspiro[4.5]dec-8-en-7-yl] acetate?
[(5R,6R,7R,10R)-6-acetyloxy-10-[(1E,3E)-hepta-1,3-dienyl]-3-methylidene-1,4-dioxo-2-oxaspiro[4.5]dec-8-en-7-yl] acetate has a molecular weight of 388.42 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,6R,7R,10R)-6-acetyloxy-10-[(1E,3E)-hepta-1,3-dienyl]-3-methylidene-1,4-dioxo-2-oxaspiro[4.5]dec-8-en-7-yl] acetate is sourced from PubChem (CID 127045983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).