2',2'-diethyl-6',6'-dimethyl-1'-(1-phenylethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-piperidine]

C25H39NO3 — CID 58982491

IUPAC2',2'-diethyl-6',6'-dimethyl-1'-(1-phenylethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-piperidine]
SMILESCCC1(CC)CC2(CC(C)(C)N1OC(C)c1ccccc1)OC1CCCCC1O2
InChIInChI=1S/C25H39NO3/c1-6-24(7-2)18-25(27-21-15-11-12-16-22(21)28-25)17-23(4,5)26(24)29-19(3)20-13-9-8-10-14-20/h8-10,13-14,19,21-22H,6-7,11-12,15-18H2,1-5H3
InChIKeyTWZXGLQVOJOBPO-UHFFFAOYSA-N
MW401.59 g/mol
LogP6.17
Rot. Bonds5

About 2',2'-diethyl-6',6'-dimethyl-1'-(1-phenylethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-piperidine]

2',2'-diethyl-6',6'-dimethyl-1'-(1-phenylethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-piperidine] (PubChem CID 58982491) has the molecular formula C25H39NO3 and a molecular weight of 401.59 g/mol. Its IUPAC name is 2',2'-diethyl-6',6'-dimethyl-1'-(1-phenylethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-piperidine].

Molecular Properties

Compound Name2',2'-diethyl-6',6'-dimethyl-1'-(1-phenylethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-piperidine]
PubChem CID58982491
Molecular FormulaC25H39NO3
Molecular Weight401.59 g/mol
Exact Mass401.29
IUPAC Name2',2'-diethyl-6',6'-dimethyl-1'-(1-phenylethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-piperidine]
SMILESCCC1(CC)CC2(CC(C)(C)N1OC(C)c1ccccc1)OC1CCCCC1O2
InChIInChI=1S/C25H39NO3/c1-6-24(7-2)18-25(27-21-15-11-12-16-22(21)28-25)17-23(4,5)26(24)29-19(3)20-13-9-8-10-14-20/h8-10,13-14,19,21-22H,6-7,11-12,15-18H2,1-5H3
InChIKeyTWZXGLQVOJOBPO-UHFFFAOYSA-N
XLogP6.17
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.59
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2',2'-diethyl-6',6'-dimethyl-1'-(1-phenylethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-piperidine] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2',2'-diethyl-6',6'-dimethyl-1'-(1-phenylethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-piperidine]?
The IUPAC name of 2',2'-diethyl-6',6'-dimethyl-1'-(1-phenylethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-piperidine] (CID 58982491) is 2',2'-diethyl-6',6'-dimethyl-1'-(1-phenylethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-piperidine].
What is the SMILES notation for 2',2'-diethyl-6',6'-dimethyl-1'-(1-phenylethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-piperidine]?
The canonical SMILES for 2',2'-diethyl-6',6'-dimethyl-1'-(1-phenylethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-piperidine] is CCC1(CC)CC2(CC(C)(C)N1OC(C)c1ccccc1)OC1CCCCC1O2.
What is the InChIKey of 2',2'-diethyl-6',6'-dimethyl-1'-(1-phenylethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-piperidine]?
The InChIKey is TWZXGLQVOJOBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39NO3/c1-6-24(7-2)18-25(27-21-15-11-12-16-22(21)28-25)17-23(4,5)26(24)29-19(3)20-13-9-8-10-14-20/h8-10,13-14,19,21-22H,6-7,11-12,15-18H2,1-5H3.
What are the key properties of 2',2'-diethyl-6',6'-dimethyl-1'-(1-phenylethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-piperidine]?
2',2'-diethyl-6',6'-dimethyl-1'-(1-phenylethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-piperidine] has a molecular weight of 401.59 g/mol, XLogP of 6.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2',2'-diethyl-6',6'-dimethyl-1'-(1-phenylethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,4'-piperidine] is sourced from PubChem (CID 58982491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).