methyl (5S)-7,9-ditert-butyl-3-methoxy-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-4-carboxylate

C20H26O6 — CID 102090553

IUPACmethyl (5S)-7,9-ditert-butyl-3-methoxy-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-4-carboxylate
SMILESCOC(=O)C1=C(OC)C(=O)O[C@@]12C=C(C(C)(C)C)C=C(C(C)(C)C)C2=O
InChIInChI=1S/C20H26O6/c1-18(2,3)11-9-12(19(4,5)6)15(21)20(10-11)13(16(22)25-8)14(24-7)17(23)26-20/h9-10H,1-8H3/t20-/m0/s1
InChIKeyXLSACYLPDOXPCF-FQEVSTJZSA-N
MW362.42 g/mol
LogP2.88
Rot. Bonds2

About methyl (5S)-7,9-ditert-butyl-3-methoxy-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-4-carboxylate

methyl (5S)-7,9-ditert-butyl-3-methoxy-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-4-carboxylate (PubChem CID 102090553) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is methyl (5S)-7,9-ditert-butyl-3-methoxy-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-4-carboxylate.

Molecular Properties

Compound Namemethyl (5S)-7,9-ditert-butyl-3-methoxy-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-4-carboxylate
PubChem CID102090553
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Namemethyl (5S)-7,9-ditert-butyl-3-methoxy-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-4-carboxylate
SMILESCOC(=O)C1=C(OC)C(=O)O[C@@]12C=C(C(C)(C)C)C=C(C(C)(C)C)C2=O
InChIInChI=1S/C20H26O6/c1-18(2,3)11-9-12(19(4,5)6)15(21)20(10-11)13(16(22)25-8)14(24-7)17(23)26-20/h9-10H,1-8H3/t20-/m0/s1
InChIKeyXLSACYLPDOXPCF-FQEVSTJZSA-N
XLogP2.88
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (5S)-7,9-ditert-butyl-3-methoxy-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Methyl 7,9-ditert-butyl-3-methoxy-2,6-dioxo-1-oxaspiro[4.5]deca-7,9-diene-4-carboxylate
CID 134839765
Dimethyl 7,9-ditert-butyl-2,2-dimethoxy-6-oxo-1-oxaspiro[4.5]deca-3,7,9-triene-3,4-dicarboxylate
CID 134924434
Dimethyl 7,9-ditert-butyl-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-3,4-dicarboxylate
CID 134925504
Methyl 7,9-ditert-butyl-3,10-dimethoxy-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-4-carboxylate
CID 10572593
Methyl 9-tert-butyl-3-methoxy-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-4-carboxylate
CID 10852161
5-Cyclohex-1-enyl-5-methyl-4-oxo-4,5-dihydro-furan-2-carboxylic acid methyl ester
CID 11310903
Ethyl 3-methyl-4,7-dioxo-5-propyl-3a,7a-dihydro-1-benzofuran-2-carboxylate
CID 140351329
Methyl 7,9-ditert-butyl-3-methoxy-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-4-carboxylate
CID 10546577
Methyl 8-tert-butyl-3-methoxy-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-4-carboxylate
CID 10686081
Methyl 6,9-ditert-butyl-3-methoxy-2,8-dioxo-1-oxaspiro[4.5]deca-3,6,9-triene-4-carboxylate
CID 15470693
[2-Methoxy-5-methyl-6-oxo-1-(2-oxopropyl)cyclohexa-2,4-dien-1-yl] acetate
CID 102212784
[2-Methoxy-5-methyl-6-oxo-1-(2-oxobutyl)cyclohexa-2,4-dien-1-yl] acetate
CID 102212786

Frequently Asked Questions

What is the IUPAC name of methyl (5S)-7,9-ditert-butyl-3-methoxy-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-4-carboxylate?
The IUPAC name of methyl (5S)-7,9-ditert-butyl-3-methoxy-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-4-carboxylate (CID 102090553) is methyl (5S)-7,9-ditert-butyl-3-methoxy-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-4-carboxylate.
What is the SMILES notation for methyl (5S)-7,9-ditert-butyl-3-methoxy-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-4-carboxylate?
The canonical SMILES for methyl (5S)-7,9-ditert-butyl-3-methoxy-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-4-carboxylate is COC(=O)C1=C(OC)C(=O)O[C@@]12C=C(C(C)(C)C)C=C(C(C)(C)C)C2=O.
What is the InChIKey of methyl (5S)-7,9-ditert-butyl-3-methoxy-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-4-carboxylate?
The InChIKey is XLSACYLPDOXPCF-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H26O6/c1-18(2,3)11-9-12(19(4,5)6)15(21)20(10-11)13(16(22)25-8)14(24-7)17(23)26-20/h9-10H,1-8H3/t20-/m0/s1.
What are the key properties of methyl (5S)-7,9-ditert-butyl-3-methoxy-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-4-carboxylate?
methyl (5S)-7,9-ditert-butyl-3-methoxy-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-4-carboxylate has a molecular weight of 362.42 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S)-7,9-ditert-butyl-3-methoxy-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-4-carboxylate is sourced from PubChem (CID 102090553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).