[(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

C25H26Cl2O5 — CID 11648604

IUPAC[(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
SMILESCC(C)=CCC/C(C)=C/[C@H]1OC(=O)C[C@]12C[C@H](OC(=O)c1cc(Cl)cc(Cl)c1)C=CC2=O
InChIInChI=1S/C25H26Cl2O5/c1-15(2)5-4-6-16(3)9-22-25(14-23(29)32-22)13-20(7-8-21(25)28)31-24(30)17-10-18(26)12-19(27)11-17/h5,7-12,20,22H,4,6,13-14H2,1-3H3/b16-9+/t20-,22-,25+/m1/s1
InChIKeyHJIIWVNXISCFIW-KOEOTANSSA-N
MW477.38 g/mol
LogP6.04
Rot. Bonds6

About [(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

[(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 (PubChem CID 11648604) has the molecular formula C25H26Cl2O5 and a molecular weight of 477.38 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID11648604
Molecular FormulaC25H26Cl2O5
Molecular Weight477.38 g/mol
Exact Mass476.12
IUPAC Name[(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
SMILESCC(C)=CCC/C(C)=C/[C@H]1OC(=O)C[C@]12C[C@H](OC(=O)c1cc(Cl)cc(Cl)c1)C=CC2=O
InChIInChI=1S/C25H26Cl2O5/c1-15(2)5-4-6-16(3)9-22-25(14-23(29)32-22)13-20(7-8-21(25)28)31-24(30)17-10-18(26)12-19(27)11-17/h5,7-12,20,22H,4,6,13-14H2,1-3H3/b16-9+/t20-,22-,25+/m1/s1
InChIKeyHJIIWVNXISCFIW-KOEOTANSSA-N
XLogP6.04
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.38
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)=CCC/C(C)=C/[C@H]1OC(=O)C[C@]12C[C@H](OC(=O)c1cc(Cl)cc(Cl)c1)C=CC2=O.
What is the InChIKey of [(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?
The InChIKey is HJIIWVNXISCFIW-KOEOTANSSA-N. The full InChI is InChI=1S/C25H26Cl2O5/c1-15(2)5-4-6-16(3)9-22-25(14-23(29)32-22)13-20(7-8-21(25)28)31-24(30)17-10-18(26)12-19(27)11-17/h5,7-12,20,22H,4,6,13-14H2,1-3H3/b16-9+/t20-,22-,25+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 477.38 g/mol, XLogP of 6.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 11648604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).