(2-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate

C20H28O4 — CID 70958225

IUPAC(2-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC1CCC2OC(c3ccccc3)OC2C1
InChIInChI=1S/C20H28O4/c1-4-20(2,3)19(21)22-13-14-10-11-16-17(12-14)24-18(23-16)15-8-6-5-7-9-15/h5-9,14,16-18H,4,10-13H2,1-3H3
InChIKeyOQQRKQJVHJYYHK-UHFFFAOYSA-N
MW332.44 g/mol
LogP4.25
Rot. Bonds5

About (2-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate

(2-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate (PubChem CID 70958225) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (2-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(2-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate
PubChem CID70958225
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(2-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC1CCC2OC(c3ccccc3)OC2C1
InChIInChI=1S/C20H28O4/c1-4-20(2,3)19(21)22-13-14-10-11-16-17(12-14)24-18(23-16)15-8-6-5-7-9-15/h5-9,14,16-18H,4,10-13H2,1-3H3
InChIKeyOQQRKQJVHJYYHK-UHFFFAOYSA-N
XLogP4.25
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate?
The IUPAC name of (2-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate (CID 70958225) is (2-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate.
What is the SMILES notation for (2-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate?
The canonical SMILES for (2-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC1CCC2OC(c3ccccc3)OC2C1.
What is the InChIKey of (2-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate?
The InChIKey is OQQRKQJVHJYYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O4/c1-4-20(2,3)19(21)22-13-14-10-11-16-17(12-14)24-18(23-16)15-8-6-5-7-9-15/h5-9,14,16-18H,4,10-13H2,1-3H3.
What are the key properties of (2-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate?
(2-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate has a molecular weight of 332.44 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate is sourced from PubChem (CID 70958225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).