2-O-[2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 1-O-prop-2-ynyl oxalate

C22H22O6 — CID 56851570

IUPAC2-O-[2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 1-O-prop-2-ynyl oxalate
SMILESC#CCOC(=O)C(=O)OC1=C(c2c(C)cc(C)cc2C)C(=O)OC12CCCC2
InChIInChI=1S/C22H22O6/c1-5-10-26-20(24)21(25)27-18-17(16-14(3)11-13(2)12-15(16)4)19(23)28-22(18)8-6-7-9-22/h1,11-12H,6-10H2,2-4H3
InChIKeyFTDODGRQCSINSG-UHFFFAOYSA-N
MW382.41 g/mol
LogP2.91
Rot. Bonds3

About 2-O-[2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 1-O-prop-2-ynyl oxalate

2-O-[2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 1-O-prop-2-ynyl oxalate (PubChem CID 56851570) has the molecular formula C22H22O6 and a molecular weight of 382.41 g/mol. Its IUPAC name is 2-O-[2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 1-O-prop-2-ynyl oxalate.

Molecular Properties

Compound Name2-O-[2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 1-O-prop-2-ynyl oxalate
PubChem CID56851570
Molecular FormulaC22H22O6
Molecular Weight382.41 g/mol
Exact Mass382.14
IUPAC Name2-O-[2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 1-O-prop-2-ynyl oxalate
SMILESC#CCOC(=O)C(=O)OC1=C(c2c(C)cc(C)cc2C)C(=O)OC12CCCC2
InChIInChI=1S/C22H22O6/c1-5-10-26-20(24)21(25)27-18-17(16-14(3)11-13(2)12-15(16)4)19(23)28-22(18)8-6-7-9-22/h1,11-12H,6-10H2,2-4H3
InChIKeyFTDODGRQCSINSG-UHFFFAOYSA-N
XLogP2.91
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-O-[2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 1-O-prop-2-ynyl oxalate?
The IUPAC name of 2-O-[2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 1-O-prop-2-ynyl oxalate (CID 56851570) is 2-O-[2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 1-O-prop-2-ynyl oxalate.
What is the SMILES notation for 2-O-[2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 1-O-prop-2-ynyl oxalate?
The canonical SMILES for 2-O-[2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 1-O-prop-2-ynyl oxalate is C#CCOC(=O)C(=O)OC1=C(c2c(C)cc(C)cc2C)C(=O)OC12CCCC2.
What is the InChIKey of 2-O-[2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 1-O-prop-2-ynyl oxalate?
The InChIKey is FTDODGRQCSINSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O6/c1-5-10-26-20(24)21(25)27-18-17(16-14(3)11-13(2)12-15(16)4)19(23)28-22(18)8-6-7-9-22/h1,11-12H,6-10H2,2-4H3.
What are the key properties of 2-O-[2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 1-O-prop-2-ynyl oxalate?
2-O-[2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 1-O-prop-2-ynyl oxalate has a molecular weight of 382.41 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 1-O-prop-2-ynyl oxalate is sourced from PubChem (CID 56851570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).