(2-ethynyloxolan-2-yl)methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate

C22H28O5 — CID 175837258

IUPAC(2-ethynyloxolan-2-yl)methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate
SMILESC#CC1(COC(=O)CC(C)(C)c2c(C)cc(C)cc2OC(C)=O)CCCO1
InChIInChI=1S/C22H28O5/c1-7-22(9-8-10-26-22)14-25-19(24)13-21(5,6)20-16(3)11-15(2)12-18(20)27-17(4)23/h1,11-12H,8-10,13-14H2,2-6H3
InChIKeyBLVGPSJFNDZFSJ-UHFFFAOYSA-N
MW372.46 g/mol
LogP3.62
Rot. Bonds6

About (2-ethynyloxolan-2-yl)methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate

(2-ethynyloxolan-2-yl)methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate (PubChem CID 175837258) has the molecular formula C22H28O5 and a molecular weight of 372.46 g/mol. Its IUPAC name is (2-ethynyloxolan-2-yl)methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate.

Molecular Properties

Compound Name(2-ethynyloxolan-2-yl)methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate
PubChem CID175837258
Molecular FormulaC22H28O5
Molecular Weight372.46 g/mol
Exact Mass372.19
IUPAC Name(2-ethynyloxolan-2-yl)methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate
SMILESC#CC1(COC(=O)CC(C)(C)c2c(C)cc(C)cc2OC(C)=O)CCCO1
InChIInChI=1S/C22H28O5/c1-7-22(9-8-10-26-22)14-25-19(24)13-21(5,6)20-16(3)11-15(2)12-18(20)27-17(4)23/h1,11-12H,8-10,13-14H2,2-6H3
InChIKeyBLVGPSJFNDZFSJ-UHFFFAOYSA-N
XLogP3.62
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-ethynyloxolan-2-yl)methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate?
The IUPAC name of (2-ethynyloxolan-2-yl)methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate (CID 175837258) is (2-ethynyloxolan-2-yl)methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate.
What is the SMILES notation for (2-ethynyloxolan-2-yl)methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate?
The canonical SMILES for (2-ethynyloxolan-2-yl)methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate is C#CC1(COC(=O)CC(C)(C)c2c(C)cc(C)cc2OC(C)=O)CCCO1.
What is the InChIKey of (2-ethynyloxolan-2-yl)methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate?
The InChIKey is BLVGPSJFNDZFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O5/c1-7-22(9-8-10-26-22)14-25-19(24)13-21(5,6)20-16(3)11-15(2)12-18(20)27-17(4)23/h1,11-12H,8-10,13-14H2,2-6H3.
What are the key properties of (2-ethynyloxolan-2-yl)methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate?
(2-ethynyloxolan-2-yl)methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate has a molecular weight of 372.46 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethynyloxolan-2-yl)methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate is sourced from PubChem (CID 175837258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).