[(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

C48H59ClN2O10 — CID 162082594

IUPAC[(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
SMILESCC(C)=CCC/C(C)=C/[C@H]1OC(=O)CC12C[C@H](O)C=CC2=O.CC(C)=CCC/C(C)=C/[C@H]1OC(=O)CC12C[C@H](OC(=O)c1cccn1C)C=CC2=O.Cn1cccc1C(=O)Cl
InChIInChI=1S/C24H29NO5.C18H24O4.C6H6ClNO/c1-16(2)7-5-8-17(3)13-21-24(15-22(27)30-21)14-18(10-11-20(24)26)29-23(28)19-9-6-12-25(19)4;1-12(2)5-4-6-13(3)9-16-18(11-17(21)22-16)10-14(19)7-8-15(18)20;1-8-4-2-3-5(8)6(7)9/h6-7,9-13,18,21H,5,8,14-15H2,1-4H3;5,7-9,14,16,19H,4,6,10-11H2,1-3H3;2-4H,1H3/b17-13+;13-9+;/t18-,21-,24?;14-,16-,18?;/m11./s1
InChIKeyZCNNTGTXUSLXKU-VSKOLDPLSA-N
MW859.46 g/mol
LogP8.35
Rot. Bonds11

About [(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

[(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 (PubChem CID 162082594) has the molecular formula C48H59ClN2O10 and a molecular weight of 859.46 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] 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.

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] 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
PubChem CID162082594
Molecular FormulaC48H59ClN2O10
Molecular Weight859.46 g/mol
Exact Mass858.39
IUPAC Name[(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
SMILESCC(C)=CCC/C(C)=C/[C@H]1OC(=O)CC12C[C@H](O)C=CC2=O.CC(C)=CCC/C(C)=C/[C@H]1OC(=O)CC12C[C@H](OC(=O)c1cccn1C)C=CC2=O.Cn1cccc1C(=O)Cl
InChIInChI=1S/C24H29NO5.C18H24O4.C6H6ClNO/c1-16(2)7-5-8-17(3)13-21-24(15-22(27)30-21)14-18(10-11-20(24)26)29-23(28)19-9-6-12-25(19)4;1-12(2)5-4-6-13(3)9-16-18(11-17(21)22-16)10-14(19)7-8-15(18)20;1-8-4-2-3-5(8)6(7)9/h6-7,9-13,18,21H,5,8,14-15H2,1-4H3;5,7-9,14,16,19H,4,6,10-11H2,1-3H3;2-4H,1H3/b17-13+;13-9+;/t18-,21-,24?;14-,16-,18?;/m11./s1
InChIKeyZCNNTGTXUSLXKU-VSKOLDPLSA-N
XLogP8.35
TPSA160.20 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500859.46
LogP ≤ 58.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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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] 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?
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] 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) is [(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.
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] 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?
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] 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 is CC(C)=CCC/C(C)=C/[C@H]1OC(=O)CC12C[C@H](O)C=CC2=O.CC(C)=CCC/C(C)=C/[C@H]1OC(=O)CC12C[C@H](OC(=O)c1cccn1C)C=CC2=O.Cn1cccc1C(=O)Cl.
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] 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?
The InChIKey is ZCNNTGTXUSLXKU-VSKOLDPLSA-N. The full InChI is InChI=1S/C24H29NO5.C18H24O4.C6H6ClNO/c1-16(2)7-5-8-17(3)13-21-24(15-22(27)30-21)14-18(10-11-20(24)26)29-23(28)19-9-6-12-25(19)4;1-12(2)5-4-6-13(3)9-16-18(11-17(21)22-16)10-14(19)7-8-15(18)20;1-8-4-2-3-5(8)6(7)9/h6-7,9-13,18,21H,5,8,14-15H2,1-4H3;5,7-9,14,16,19H,4,6,10-11H2,1-3H3;2-4H,1H3/b17-13+;13-9+;/t18-,21-,24?;14-,16-,18?;/m11./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] 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?
[(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 has a molecular weight of 859.46 g/mol, XLogP of 8.35, 11 rotatable bonds, 1 hydrogen bond donors, and 12 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] 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 is sourced from PubChem (CID 162082594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).