methyl 9-[(7-methoxycarbonyl-8-oxo-1,4-dioxaspiro[4.5]dec-6-en-9-yl)methyl]-8-oxo-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate

C21H24O10 — CID 134153671

IUPACmethyl 9-[(7-methoxycarbonyl-8-oxo-1,4-dioxaspiro[4.5]dec-6-en-9-yl)methyl]-8-oxo-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
SMILESCOC(=O)C1=CC2(CC(CC3CC4(C=C(C(=O)OC)C3=O)OCCO4)C1=O)OCCO2
InChIInChI=1S/C21H24O10/c1-26-18(24)14-10-20(28-3-4-29-20)8-12(16(14)22)7-13-9-21(30-5-6-31-21)11-15(17(13)23)19(25)27-2/h10-13H,3-9H2,1-2H3
InChIKeyREOFIDCJGQJXBI-UHFFFAOYSA-N
MW436.41 g/mol
LogP0.24
Rot. Bonds4

About methyl 9-[(7-methoxycarbonyl-8-oxo-1,4-dioxaspiro[4.5]dec-6-en-9-yl)methyl]-8-oxo-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate

methyl 9-[(7-methoxycarbonyl-8-oxo-1,4-dioxaspiro[4.5]dec-6-en-9-yl)methyl]-8-oxo-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate (PubChem CID 134153671) has the molecular formula C21H24O10 and a molecular weight of 436.41 g/mol. Its IUPAC name is methyl 9-[(7-methoxycarbonyl-8-oxo-1,4-dioxaspiro[4.5]dec-6-en-9-yl)methyl]-8-oxo-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate.

Molecular Properties

Compound Namemethyl 9-[(7-methoxycarbonyl-8-oxo-1,4-dioxaspiro[4.5]dec-6-en-9-yl)methyl]-8-oxo-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
PubChem CID134153671
Molecular FormulaC21H24O10
Molecular Weight436.41 g/mol
Exact Mass436.14
IUPAC Namemethyl 9-[(7-methoxycarbonyl-8-oxo-1,4-dioxaspiro[4.5]dec-6-en-9-yl)methyl]-8-oxo-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
SMILESCOC(=O)C1=CC2(CC(CC3CC4(C=C(C(=O)OC)C3=O)OCCO4)C1=O)OCCO2
InChIInChI=1S/C21H24O10/c1-26-18(24)14-10-20(28-3-4-29-20)8-12(16(14)22)7-13-9-21(30-5-6-31-21)11-15(17(13)23)19(25)27-2/h10-13H,3-9H2,1-2H3
InChIKeyREOFIDCJGQJXBI-UHFFFAOYSA-N
XLogP0.24
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.41
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze methyl 9-[(7-methoxycarbonyl-8-oxo-1,4-dioxaspiro[4.5]dec-6-en-9-yl)methyl]-8-oxo-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 9-[(7-methoxycarbonyl-8-oxo-1,4-dioxaspiro[4.5]dec-6-en-9-yl)methyl]-8-oxo-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
The IUPAC name of methyl 9-[(7-methoxycarbonyl-8-oxo-1,4-dioxaspiro[4.5]dec-6-en-9-yl)methyl]-8-oxo-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate (CID 134153671) is methyl 9-[(7-methoxycarbonyl-8-oxo-1,4-dioxaspiro[4.5]dec-6-en-9-yl)methyl]-8-oxo-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate.
What is the SMILES notation for methyl 9-[(7-methoxycarbonyl-8-oxo-1,4-dioxaspiro[4.5]dec-6-en-9-yl)methyl]-8-oxo-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
The canonical SMILES for methyl 9-[(7-methoxycarbonyl-8-oxo-1,4-dioxaspiro[4.5]dec-6-en-9-yl)methyl]-8-oxo-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate is COC(=O)C1=CC2(CC(CC3CC4(C=C(C(=O)OC)C3=O)OCCO4)C1=O)OCCO2.
What is the InChIKey of methyl 9-[(7-methoxycarbonyl-8-oxo-1,4-dioxaspiro[4.5]dec-6-en-9-yl)methyl]-8-oxo-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
The InChIKey is REOFIDCJGQJXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O10/c1-26-18(24)14-10-20(28-3-4-29-20)8-12(16(14)22)7-13-9-21(30-5-6-31-21)11-15(17(13)23)19(25)27-2/h10-13H,3-9H2,1-2H3.
What are the key properties of methyl 9-[(7-methoxycarbonyl-8-oxo-1,4-dioxaspiro[4.5]dec-6-en-9-yl)methyl]-8-oxo-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
methyl 9-[(7-methoxycarbonyl-8-oxo-1,4-dioxaspiro[4.5]dec-6-en-9-yl)methyl]-8-oxo-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate has a molecular weight of 436.41 g/mol, XLogP of 0.24, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[(7-methoxycarbonyl-8-oxo-1,4-dioxaspiro[4.5]dec-6-en-9-yl)methyl]-8-oxo-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate is sourced from PubChem (CID 134153671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).