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

C14H21NO3 — CID 146248415

IUPAC5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,7,8-tetrahydroisoquinoline]-1'-one
SMILESCC12CCC3(OCCO3)C(C)(C)C1=CCNC2=O
InChIInChI=1S/C14H21NO3/c1-12(2)10-4-7-15-11(16)13(10,3)5-6-14(12)17-8-9-18-14/h4H,5-9H2,1-3H3,(H,15,16)
InChIKeyFVIIJRZRUAAYTG-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.61
Rot. Bonds

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

5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,7,8-tetrahydroisoquinoline]-1'-one (PubChem CID 146248415) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,7,8-tetrahydroisoquinoline]-1'-one.

Molecular Properties

Compound Name5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,7,8-tetrahydroisoquinoline]-1'-one
PubChem CID146248415
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,7,8-tetrahydroisoquinoline]-1'-one
SMILESCC12CCC3(OCCO3)C(C)(C)C1=CCNC2=O
InChIInChI=1S/C14H21NO3/c1-12(2)10-4-7-15-11(16)13(10,3)5-6-14(12)17-8-9-18-14/h4H,5-9H2,1-3H3,(H,15,16)
InChIKeyFVIIJRZRUAAYTG-UHFFFAOYSA-N
XLogP1.61
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,7,8-tetrahydroisoquinoline]-1'-one?
The IUPAC name of 5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,7,8-tetrahydroisoquinoline]-1'-one (CID 146248415) is 5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,7,8-tetrahydroisoquinoline]-1'-one.
What is the SMILES notation for 5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,7,8-tetrahydroisoquinoline]-1'-one?
The canonical SMILES for 5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,7,8-tetrahydroisoquinoline]-1'-one is CC12CCC3(OCCO3)C(C)(C)C1=CCNC2=O.
What is the InChIKey of 5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,7,8-tetrahydroisoquinoline]-1'-one?
The InChIKey is FVIIJRZRUAAYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-12(2)10-4-7-15-11(16)13(10,3)5-6-14(12)17-8-9-18-14/h4H,5-9H2,1-3H3,(H,15,16).
What are the key properties of 5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,7,8-tetrahydroisoquinoline]-1'-one?
5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,7,8-tetrahydroisoquinoline]-1'-one has a molecular weight of 251.33 g/mol, XLogP of 1.61, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,7,8-tetrahydroisoquinoline]-1'-one is sourced from PubChem (CID 146248415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).