[(1R,5R,9S)-1-[(1E,4E)-6-hydroxy-2,6-dimethylhepta-1,4-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] acetate

C20H26O6 — CID 11581316

IUPAC[(1R,5R,9S)-1-[(1E,4E)-6-hydroxy-2,6-dimethylhepta-1,4-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] acetate
SMILESCC(=O)O[C@@H]1C=CC(=O)[C@@]2(CC(=O)O[C@@H]2/C=C(\C)C/C=C/C(C)(C)O)C1
InChIInChI=1S/C20H26O6/c1-13(6-5-9-19(3,4)24)10-17-20(12-18(23)26-17)11-15(25-14(2)21)7-8-16(20)22/h5,7-10,15,17,24H,6,11-12H2,1-4H3/b9-5+,13-10+/t15-,17-,20+/m1/s1
InChIKeyMHMOARXJSCYNTK-NATDQCLFSA-N
MW362.42 g/mol
LogP2.41
Rot. Bonds5

About [(1R,5R,9S)-1-[(1E,4E)-6-hydroxy-2,6-dimethylhepta-1,4-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] acetate

[(1R,5R,9S)-1-[(1E,4E)-6-hydroxy-2,6-dimethylhepta-1,4-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] acetate (PubChem CID 11581316) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is [(1R,5R,9S)-1-[(1E,4E)-6-hydroxy-2,6-dimethylhepta-1,4-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] acetate.

Molecular Properties

Compound Name[(1R,5R,9S)-1-[(1E,4E)-6-hydroxy-2,6-dimethylhepta-1,4-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] acetate
PubChem CID11581316
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Name[(1R,5R,9S)-1-[(1E,4E)-6-hydroxy-2,6-dimethylhepta-1,4-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] acetate
SMILESCC(=O)O[C@@H]1C=CC(=O)[C@@]2(CC(=O)O[C@@H]2/C=C(\C)C/C=C/C(C)(C)O)C1
InChIInChI=1S/C20H26O6/c1-13(6-5-9-19(3,4)24)10-17-20(12-18(23)26-17)11-15(25-14(2)21)7-8-16(20)22/h5,7-10,15,17,24H,6,11-12H2,1-4H3/b9-5+,13-10+/t15-,17-,20+/m1/s1
InChIKeyMHMOARXJSCYNTK-NATDQCLFSA-N
XLogP2.41
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,5R,9S)-1-[(1E,4E)-6-hydroxy-2,6-dimethylhepta-1,4-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,5R,9S)-1-[(1E,4E)-6-hydroxy-2,6-dimethylhepta-1,4-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] acetate?
The IUPAC name of [(1R,5R,9S)-1-[(1E,4E)-6-hydroxy-2,6-dimethylhepta-1,4-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] acetate (CID 11581316) is [(1R,5R,9S)-1-[(1E,4E)-6-hydroxy-2,6-dimethylhepta-1,4-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] acetate.
What is the SMILES notation for [(1R,5R,9S)-1-[(1E,4E)-6-hydroxy-2,6-dimethylhepta-1,4-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] acetate?
The canonical SMILES for [(1R,5R,9S)-1-[(1E,4E)-6-hydroxy-2,6-dimethylhepta-1,4-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] acetate is CC(=O)O[C@@H]1C=CC(=O)[C@@]2(CC(=O)O[C@@H]2/C=C(\C)C/C=C/C(C)(C)O)C1.
What is the InChIKey of [(1R,5R,9S)-1-[(1E,4E)-6-hydroxy-2,6-dimethylhepta-1,4-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] acetate?
The InChIKey is MHMOARXJSCYNTK-NATDQCLFSA-N. The full InChI is InChI=1S/C20H26O6/c1-13(6-5-9-19(3,4)24)10-17-20(12-18(23)26-17)11-15(25-14(2)21)7-8-16(20)22/h5,7-10,15,17,24H,6,11-12H2,1-4H3/b9-5+,13-10+/t15-,17-,20+/m1/s1.
What are the key properties of [(1R,5R,9S)-1-[(1E,4E)-6-hydroxy-2,6-dimethylhepta-1,4-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] acetate?
[(1R,5R,9S)-1-[(1E,4E)-6-hydroxy-2,6-dimethylhepta-1,4-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] acetate has a molecular weight of 362.42 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R,9S)-1-[(1E,4E)-6-hydroxy-2,6-dimethylhepta-1,4-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] acetate is sourced from PubChem (CID 11581316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).