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

C25H27FO5 — CID 72694580

IUPAC[(1R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] 2-fluorobenzoate
SMILESCC(C)=CCC/C(C)=C/[C@H]1OC(=O)CC12C[C@H](OC(=O)c1ccccc1F)C=CC2=O
InChIInChI=1S/C25H27FO5/c1-16(2)7-6-8-17(3)13-22-25(15-23(28)31-22)14-18(11-12-21(25)27)30-24(29)19-9-4-5-10-20(19)26/h4-5,7,9-13,18,22H,6,8,14-15H2,1-3H3/b17-13+/t18-,22-,25?/m1/s1
InChIKeyLLVGAAZTEVHDTH-GAEAPNBPSA-N
MW426.48 g/mol
LogP4.87
Rot. Bonds6

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

[(1R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] 2-fluorobenzoate (PubChem CID 72694580) has the molecular formula C25H27FO5 and a molecular weight of 426.48 g/mol. Its IUPAC name is [(1R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] 2-fluorobenzoate.

Molecular Properties

Compound Name[(1R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] 2-fluorobenzoate
PubChem CID72694580
Molecular FormulaC25H27FO5
Molecular Weight426.48 g/mol
Exact Mass426.18
IUPAC Name[(1R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] 2-fluorobenzoate
SMILESCC(C)=CCC/C(C)=C/[C@H]1OC(=O)CC12C[C@H](OC(=O)c1ccccc1F)C=CC2=O
InChIInChI=1S/C25H27FO5/c1-16(2)7-6-8-17(3)13-22-25(15-23(28)31-22)14-18(11-12-21(25)27)30-24(29)19-9-4-5-10-20(19)26/h4-5,7,9-13,18,22H,6,8,14-15H2,1-3H3/b17-13+/t18-,22-,25?/m1/s1
InChIKeyLLVGAAZTEVHDTH-GAEAPNBPSA-N
XLogP4.87
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] 2-hydroxyacetate
CID 118579640
[(1R,5R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] 3,5-dichlorobenzoate
CID 11648604
[(1R,9S)-1-(2,6-dimethylhepta-1,5-dienyl)-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] cyclopentanecarboxylate
CID 123918224
[(1R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] 1-methylpyrrole-2-carboxylate;(1R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-9-hydroxy-2-oxaspiro[4.5]dec-7-ene-3,6-dione;1-methylpyrrole-2-carbonyl chloride
CID 162082594
[(1R,9S)-1-[(1E,5E)-6-formyl-7-hydroxy-2-methylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] acetate
CID 118881734
[(1R,5S,6R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-6-hydroxy-3-oxo-2-oxaspiro[4.5]dec-7-en-9-yl] acetate
CID 11552004
[(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
(1R,8S,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-9-hydroxy-8-methoxy-2-oxaspiro[4.5]decane-3,6-dione
CID 72695693
[(1R,9R)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-6-methylidene-3-oxo-2-oxaspiro[4.5]decan-9-yl] acetate
CID 118881745
(1R,9S)-1-[(1E)-2,6-dimethyl-5-oxohepta-1,6-dienyl]-9-methyl-2-oxaspiro[4.5]dec-7-ene-3,6-dione
CID 118579642
(1R)-1-(2,6-dimethylhepta-1,5-dienyl)-8-hydroxy-2-oxaspiro[4.5]decane-3,6,9-trione
CID 123345416
[(1R,8R,9S)-8-(N-benzoylanilino)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]decan-9-yl] acetate
CID 118881729

Frequently Asked Questions

What is the IUPAC name of [(1R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] 2-fluorobenzoate?
The IUPAC name of [(1R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] 2-fluorobenzoate (CID 72694580) is [(1R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] 2-fluorobenzoate.
What is the SMILES notation for [(1R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] 2-fluorobenzoate?
The canonical SMILES for [(1R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] 2-fluorobenzoate is CC(C)=CCC/C(C)=C/[C@H]1OC(=O)CC12C[C@H](OC(=O)c1ccccc1F)C=CC2=O.
What is the InChIKey of [(1R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] 2-fluorobenzoate?
The InChIKey is LLVGAAZTEVHDTH-GAEAPNBPSA-N. The full InChI is InChI=1S/C25H27FO5/c1-16(2)7-6-8-17(3)13-22-25(15-23(28)31-22)14-18(11-12-21(25)27)30-24(29)19-9-4-5-10-20(19)26/h4-5,7,9-13,18,22H,6,8,14-15H2,1-3H3/b17-13+/t18-,22-,25?/m1/s1.
What are the key properties of [(1R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] 2-fluorobenzoate?
[(1R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] 2-fluorobenzoate has a molecular weight of 426.48 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] 2-fluorobenzoate is sourced from PubChem (CID 72694580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).