(2-ethyl-2-methyl-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;spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-ylmethyl 2,2-dimethylbutanoate;spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,3'-cyclohexene]-5-ylmethyl 2,2-dimethylbutanoate;spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclopentane]-5-ylmethyl 2,2-dimethylbutanoate

C93H150O20 — CID 160925717

About (2-ethyl-2-methyl-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;spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-ylmethyl 2,2-dimethylbutanoate;spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,3'-cyclohexene]-5-ylmethyl 2,2-dimethylbutanoate;spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclopentane]-5-ylmethyl 2,2-dimethylbutanoate

(2-ethyl-2-methyl-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;spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-ylmethyl 2,2-dimethylbutanoate;spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,3'-cyclohexene]-5-ylmethyl 2,2-dimethylbutanoate;spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclopentane]-5-ylmethyl 2,2-dimethylbutanoate (PubChem CID 160925717) has the molecular formula C93H150O20 and a molecular weight of 1588.20 g/mol. Its IUPAC name is (2-ethyl-2-methyl-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;spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-ylmethyl 2,2-dimethylbutanoate;spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,3'-cyclohexene]-5-ylmethyl 2,2-dimethylbutanoate;spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclopentane]-5-ylmethyl 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: (2-ethyl-2-methyl-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;spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-ylmethyl 2,2-dimethylbutanoate;spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,3'-cyclohexene]-5-ylmethyl 2,2-dimethylbutanoate;spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclopentane]-5-ylmethyl 2,2-dimethylbutanoate
• PubChem CID: 160925717
• Molecular Formula: C93H150O20
• Molecular Weight: 1588.20 g/mol
• Exact Mass: 1587.07
• IUPAC Name: (2-ethyl-2-methyl-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;spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-ylmethyl 2,2-dimethylbutanoate;spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,3'-cyclohexene]-5-ylmethyl 2,2-dimethylbutanoate;spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclopentane]-5-ylmethyl 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OCC1CCC2OC(c3ccccc3)OC2C1.CCC(C)(C)C(=O)OCC1CCC2OC3(C=CCCC3)OC2C1.CCC(C)(C)C(=O)OCC1CCC2OC3(CCCC3)OC2C1.CCC(C)(C)C(=O)OCC1CCC2OC3(CCCCC3)OC2C1.CCC1(C)OC2CCC(COC(=O)C(C)(C)CC)CC2O1
• InChI: InChI=1S/C20H28O4.C19H32O4.C19H30O4.C18H30O4.C17H30O4/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;2*1-4-18(2,3)17(20)21-13-14-8-9-15-16(12-14)23-19(22-15)10-6-5-7-11-19;1-4-17(2,3)16(19)20-12-13-7-8-14-15(11-13)22-18(21-14)9-5-6-10-18;1-6-16(3,4)15(18)19-11-12-8-9-13-14(10-12)21-17(5,7-2)20-13/h5-9,14,16-18H,4,10-13H2,1-3H3;14-16H,4-13H2,1-3H3;6,10,14-16H,4-5,7-9,11-13H2,1-3H3;13-15H,4-12H2,1-3H3;12-14H,6-11H2,1-5H3
• InChIKey: SSPOGTROEUHPGZ-UHFFFAOYSA-N
• XLogP: 19.94
• TPSA: 223.80 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 22
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1588.20
LogP ≤ 5	19.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-2-methyl-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;spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-ylmethyl 2,2-dimethylbutanoate;spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,3'-cyclohexene]-5-ylmethyl 2,2-dimethylbutanoate;spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclopentane]-5-ylmethyl 2,2-dimethylbutanoate?

The IUPAC name of (2-ethyl-2-methyl-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;spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-ylmethyl 2,2-dimethylbutanoate;spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,3'-cyclohexene]-5-ylmethyl 2,2-dimethylbutanoate;spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclopentane]-5-ylmethyl 2,2-dimethylbutanoate (CID 160925717) is (2-ethyl-2-methyl-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;spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-ylmethyl 2,2-dimethylbutanoate;spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,3'-cyclohexene]-5-ylmethyl 2,2-dimethylbutanoate;spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclopentane]-5-ylmethyl 2,2-dimethylbutanoate.

What is the SMILES notation for (2-ethyl-2-methyl-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;spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-ylmethyl 2,2-dimethylbutanoate;spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,3'-cyclohexene]-5-ylmethyl 2,2-dimethylbutanoate;spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclopentane]-5-ylmethyl 2,2-dimethylbutanoate?

The canonical SMILES for (2-ethyl-2-methyl-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;spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-ylmethyl 2,2-dimethylbutanoate;spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,3'-cyclohexene]-5-ylmethyl 2,2-dimethylbutanoate;spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclopentane]-5-ylmethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC1CCC2OC(c3ccccc3)OC2C1.CCC(C)(C)C(=O)OCC1CCC2OC3(C=CCCC3)OC2C1.CCC(C)(C)C(=O)OCC1CCC2OC3(CCCC3)OC2C1.CCC(C)(C)C(=O)OCC1CCC2OC3(CCCCC3)OC2C1.CCC1(C)OC2CCC(COC(=O)C(C)(C)CC)CC2O1.

What is the InChIKey of (2-ethyl-2-methyl-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;spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-ylmethyl 2,2-dimethylbutanoate;spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,3'-cyclohexene]-5-ylmethyl 2,2-dimethylbutanoate;spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclopentane]-5-ylmethyl 2,2-dimethylbutanoate?

The InChIKey is SSPOGTROEUHPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O4.C19H32O4.C19H30O4.C18H30O4.C17H30O4/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;2*1-4-18(2,3)17(20)21-13-14-8-9-15-16(12-14)23-19(22-15)10-6-5-7-11-19;1-4-17(2,3)16(19)20-12-13-7-8-14-15(11-13)22-18(21-14)9-5-6-10-18;1-6-16(3,4)15(18)19-11-12-8-9-13-14(10-12)21-17(5,7-2)20-13/h5-9,14,16-18H,4,10-13H2,1-3H3;14-16H,4-13H2,1-3H3;6,10,14-16H,4-5,7-9,11-13H2,1-3H3;13-15H,4-12H2,1-3H3;12-14H,6-11H2,1-5H3.

What are the key properties of (2-ethyl-2-methyl-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;spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-ylmethyl 2,2-dimethylbutanoate;spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,3'-cyclohexene]-5-ylmethyl 2,2-dimethylbutanoate;spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclopentane]-5-ylmethyl 2,2-dimethylbutanoate?

(2-ethyl-2-methyl-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;spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-ylmethyl 2,2-dimethylbutanoate;spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,3'-cyclohexene]-5-ylmethyl 2,2-dimethylbutanoate;spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclopentane]-5-ylmethyl 2,2-dimethylbutanoate has a molecular weight of 1588.20 g/mol, XLogP of 19.94, 22 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2-ethyl-2-methyl-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;spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-ylmethyl 2,2-dimethylbutanoate;spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,3'-cyclohexene]-5-ylmethyl 2,2-dimethylbutanoate;spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclopentane]-5-ylmethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 160925717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).