methyl 9-[3-(7-methoxycarbonyl-8-oxo-1,4-dioxaspiro[4.5]dec-6-en-9-yl)propyl]-8-oxo-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate

C23H28O10 — CID 134136096

IUPACmethyl 9-[3-(7-methoxycarbonyl-8-oxo-1,4-dioxaspiro[4.5]dec-6-en-9-yl)propyl]-8-oxo-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
SMILESCOC(=O)C1=CC2(CC(CCCC3CC4(C=C(C(=O)OC)C3=O)OCCO4)C1=O)OCCO2
InChIInChI=1S/C23H28O10/c1-28-20(26)16-12-22(30-6-7-31-22)10-14(18(16)24)4-3-5-15-11-23(32-8-9-33-23)13-17(19(15)25)21(27)29-2/h12-15H,3-11H2,1-2H3
InChIKeyWMYGIXXSUGRNJS-UHFFFAOYSA-N
MW464.47 g/mol
LogP1.02
Rot. Bonds6

About methyl 9-[3-(7-methoxycarbonyl-8-oxo-1,4-dioxaspiro[4.5]dec-6-en-9-yl)propyl]-8-oxo-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate

methyl 9-[3-(7-methoxycarbonyl-8-oxo-1,4-dioxaspiro[4.5]dec-6-en-9-yl)propyl]-8-oxo-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate (PubChem CID 134136096) has the molecular formula C23H28O10 and a molecular weight of 464.47 g/mol. Its IUPAC name is methyl 9-[3-(7-methoxycarbonyl-8-oxo-1,4-dioxaspiro[4.5]dec-6-en-9-yl)propyl]-8-oxo-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate.

Molecular Properties

Compound Namemethyl 9-[3-(7-methoxycarbonyl-8-oxo-1,4-dioxaspiro[4.5]dec-6-en-9-yl)propyl]-8-oxo-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
PubChem CID134136096
Molecular FormulaC23H28O10
Molecular Weight464.47 g/mol
Exact Mass464.17
IUPAC Namemethyl 9-[3-(7-methoxycarbonyl-8-oxo-1,4-dioxaspiro[4.5]dec-6-en-9-yl)propyl]-8-oxo-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
SMILESCOC(=O)C1=CC2(CC(CCCC3CC4(C=C(C(=O)OC)C3=O)OCCO4)C1=O)OCCO2
InChIInChI=1S/C23H28O10/c1-28-20(26)16-12-22(30-6-7-31-22)10-14(18(16)24)4-3-5-15-11-23(32-8-9-33-23)13-17(19(15)25)21(27)29-2/h12-15H,3-11H2,1-2H3
InChIKeyWMYGIXXSUGRNJS-UHFFFAOYSA-N
XLogP1.02
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.47
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 9-[3-(7-methoxycarbonyl-8-oxo-1,4-dioxaspiro[4.5]dec-6-en-9-yl)propyl]-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-[3-(7-methoxycarbonyl-8-oxo-1,4-dioxaspiro[4.5]dec-6-en-9-yl)propyl]-8-oxo-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
The IUPAC name of methyl 9-[3-(7-methoxycarbonyl-8-oxo-1,4-dioxaspiro[4.5]dec-6-en-9-yl)propyl]-8-oxo-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate (CID 134136096) is methyl 9-[3-(7-methoxycarbonyl-8-oxo-1,4-dioxaspiro[4.5]dec-6-en-9-yl)propyl]-8-oxo-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate.
What is the SMILES notation for methyl 9-[3-(7-methoxycarbonyl-8-oxo-1,4-dioxaspiro[4.5]dec-6-en-9-yl)propyl]-8-oxo-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
The canonical SMILES for methyl 9-[3-(7-methoxycarbonyl-8-oxo-1,4-dioxaspiro[4.5]dec-6-en-9-yl)propyl]-8-oxo-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate is COC(=O)C1=CC2(CC(CCCC3CC4(C=C(C(=O)OC)C3=O)OCCO4)C1=O)OCCO2.
What is the InChIKey of methyl 9-[3-(7-methoxycarbonyl-8-oxo-1,4-dioxaspiro[4.5]dec-6-en-9-yl)propyl]-8-oxo-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
The InChIKey is WMYGIXXSUGRNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O10/c1-28-20(26)16-12-22(30-6-7-31-22)10-14(18(16)24)4-3-5-15-11-23(32-8-9-33-23)13-17(19(15)25)21(27)29-2/h12-15H,3-11H2,1-2H3.
What are the key properties of methyl 9-[3-(7-methoxycarbonyl-8-oxo-1,4-dioxaspiro[4.5]dec-6-en-9-yl)propyl]-8-oxo-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
methyl 9-[3-(7-methoxycarbonyl-8-oxo-1,4-dioxaspiro[4.5]dec-6-en-9-yl)propyl]-8-oxo-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate has a molecular weight of 464.47 g/mol, XLogP of 1.02, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[3-(7-methoxycarbonyl-8-oxo-1,4-dioxaspiro[4.5]dec-6-en-9-yl)propyl]-8-oxo-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate is sourced from PubChem (CID 134136096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).