2',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydroisoquinoline]-1'-one

C14H23NO3 — CID 135194689

IUPAC2',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydroisoquinoline]-1'-one
SMILESCC1C2CCN(C)C(=O)C2(C)CCC12OCCO2
InChIInChI=1S/C14H23NO3/c1-10-11-4-7-15(3)12(16)13(11,2)5-6-14(10)17-8-9-18-14/h10-11H,4-9H2,1-3H3
InChIKeyDQHOSUUCXBINES-UHFFFAOYSA-N
MW253.34 g/mol
LogP1.64
Rot. Bonds

About 2',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydroisoquinoline]-1'-one

2',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydroisoquinoline]-1'-one (PubChem CID 135194689) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is 2',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydroisoquinoline]-1'-one.

Molecular Properties

Compound Name2',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydroisoquinoline]-1'-one
PubChem CID135194689
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name2',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydroisoquinoline]-1'-one
SMILESCC1C2CCN(C)C(=O)C2(C)CCC12OCCO2
InChIInChI=1S/C14H23NO3/c1-10-11-4-7-15(3)12(16)13(11,2)5-6-14(10)17-8-9-18-14/h10-11H,4-9H2,1-3H3
InChIKeyDQHOSUUCXBINES-UHFFFAOYSA-N
XLogP1.64
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydroisoquinoline]-1'-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydroisoquinoline]-1'-one?
The IUPAC name of 2',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydroisoquinoline]-1'-one (CID 135194689) is 2',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydroisoquinoline]-1'-one.
What is the SMILES notation for 2',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydroisoquinoline]-1'-one?
The canonical SMILES for 2',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydroisoquinoline]-1'-one is CC1C2CCN(C)C(=O)C2(C)CCC12OCCO2.
What is the InChIKey of 2',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydroisoquinoline]-1'-one?
The InChIKey is DQHOSUUCXBINES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-10-11-4-7-15(3)12(16)13(11,2)5-6-14(10)17-8-9-18-14/h10-11H,4-9H2,1-3H3.
What are the key properties of 2',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydroisoquinoline]-1'-one?
2',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydroisoquinoline]-1'-one has a molecular weight of 253.34 g/mol, XLogP of 1.64, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydroisoquinoline]-1'-one is sourced from PubChem (CID 135194689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).