dimethyl 7,9-ditert-butyl-2,2-dimethoxy-6-oxo-1-oxaspiro[4.5]deca-3,7,9-triene-3,4-dicarboxylate

C23H32O8 — CID 134924434

IUPACdimethyl 7,9-ditert-butyl-2,2-dimethoxy-6-oxo-1-oxaspiro[4.5]deca-3,7,9-triene-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(C=C(C(C)(C)C)C=C(C(C)(C)C)C2=O)OC1(OC)OC
InChIInChI=1S/C23H32O8/c1-20(2,3)13-11-14(21(4,5)6)17(24)22(12-13)15(18(25)27-7)16(19(26)28-8)23(29-9,30-10)31-22/h11-12H,1-10H3
InChIKeyQPFWKBXPQSZFDC-UHFFFAOYSA-N
MW436.50 g/mol
LogP2.87
Rot. Bonds4

About dimethyl 7,9-ditert-butyl-2,2-dimethoxy-6-oxo-1-oxaspiro[4.5]deca-3,7,9-triene-3,4-dicarboxylate

dimethyl 7,9-ditert-butyl-2,2-dimethoxy-6-oxo-1-oxaspiro[4.5]deca-3,7,9-triene-3,4-dicarboxylate (PubChem CID 134924434) has the molecular formula C23H32O8 and a molecular weight of 436.50 g/mol. Its IUPAC name is dimethyl 7,9-ditert-butyl-2,2-dimethoxy-6-oxo-1-oxaspiro[4.5]deca-3,7,9-triene-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 7,9-ditert-butyl-2,2-dimethoxy-6-oxo-1-oxaspiro[4.5]deca-3,7,9-triene-3,4-dicarboxylate
PubChem CID134924434
Molecular FormulaC23H32O8
Molecular Weight436.50 g/mol
Exact Mass436.21
IUPAC Namedimethyl 7,9-ditert-butyl-2,2-dimethoxy-6-oxo-1-oxaspiro[4.5]deca-3,7,9-triene-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(C=C(C(C)(C)C)C=C(C(C)(C)C)C2=O)OC1(OC)OC
InChIInChI=1S/C23H32O8/c1-20(2,3)13-11-14(21(4,5)6)17(24)22(12-13)15(18(25)27-7)16(19(26)28-8)23(29-9,30-10)31-22/h11-12H,1-10H3
InChIKeyQPFWKBXPQSZFDC-UHFFFAOYSA-N
XLogP2.87
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Dimethyl 8,10-ditert-butyl-2,2-dimethoxy-6-oxo-1-oxaspiro[4.5]deca-3,7,9-triene-3,4-dicarboxylate
CID 134923816
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 7,9-ditert-butyl-3-methoxy-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-4-carboxylate
CID 10546577
methyl (5S)-7,9-ditert-butyl-3-methoxy-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-4-carboxylate
CID 102090553
methyl (2R,5Z)-2-methoxy-2-[(E,2S)-5-methoxycarbonyl-7-oxo-2-prop-1-en-2-yloct-4-enyl]-5-(3-oxobutan-2-ylidene)furan-3-carboxylate
CID 102271577

Frequently Asked Questions

What is the IUPAC name of dimethyl 7,9-ditert-butyl-2,2-dimethoxy-6-oxo-1-oxaspiro[4.5]deca-3,7,9-triene-3,4-dicarboxylate?
The IUPAC name of dimethyl 7,9-ditert-butyl-2,2-dimethoxy-6-oxo-1-oxaspiro[4.5]deca-3,7,9-triene-3,4-dicarboxylate (CID 134924434) is dimethyl 7,9-ditert-butyl-2,2-dimethoxy-6-oxo-1-oxaspiro[4.5]deca-3,7,9-triene-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 7,9-ditert-butyl-2,2-dimethoxy-6-oxo-1-oxaspiro[4.5]deca-3,7,9-triene-3,4-dicarboxylate?
The canonical SMILES for dimethyl 7,9-ditert-butyl-2,2-dimethoxy-6-oxo-1-oxaspiro[4.5]deca-3,7,9-triene-3,4-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2(C=C(C(C)(C)C)C=C(C(C)(C)C)C2=O)OC1(OC)OC.
What is the InChIKey of dimethyl 7,9-ditert-butyl-2,2-dimethoxy-6-oxo-1-oxaspiro[4.5]deca-3,7,9-triene-3,4-dicarboxylate?
The InChIKey is QPFWKBXPQSZFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O8/c1-20(2,3)13-11-14(21(4,5)6)17(24)22(12-13)15(18(25)27-7)16(19(26)28-8)23(29-9,30-10)31-22/h11-12H,1-10H3.
What are the key properties of dimethyl 7,9-ditert-butyl-2,2-dimethoxy-6-oxo-1-oxaspiro[4.5]deca-3,7,9-triene-3,4-dicarboxylate?
dimethyl 7,9-ditert-butyl-2,2-dimethoxy-6-oxo-1-oxaspiro[4.5]deca-3,7,9-triene-3,4-dicarboxylate has a molecular weight of 436.50 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 7,9-ditert-butyl-2,2-dimethoxy-6-oxo-1-oxaspiro[4.5]deca-3,7,9-triene-3,4-dicarboxylate is sourced from PubChem (CID 134924434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).