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

C19H23NO3 — CID 135194797

IUPAC5',5'-dimethyl-8'a-phenylspiro[1,3-dioxolane-2,6'-2,3,7,8-tetrahydroisoquinoline]-1'-one
SMILESCC1(C)C2=CCNC(=O)C2(c2ccccc2)CCC12OCCO2
InChIInChI=1S/C19H23NO3/c1-17(2)15-8-11-20-16(21)18(15,14-6-4-3-5-7-14)9-10-19(17)22-12-13-23-19/h3-8H,9-13H2,1-2H3,(H,20,21)
InChIKeyMXUNJPDZLGARLB-UHFFFAOYSA-N
MW313.40 g/mol
LogP2.54
Rot. Bonds1

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

5',5'-dimethyl-8'a-phenylspiro[1,3-dioxolane-2,6'-2,3,7,8-tetrahydroisoquinoline]-1'-one (PubChem CID 135194797) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is 5',5'-dimethyl-8'a-phenylspiro[1,3-dioxolane-2,6'-2,3,7,8-tetrahydroisoquinoline]-1'-one.

Molecular Properties

Compound Name5',5'-dimethyl-8'a-phenylspiro[1,3-dioxolane-2,6'-2,3,7,8-tetrahydroisoquinoline]-1'-one
PubChem CID135194797
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name5',5'-dimethyl-8'a-phenylspiro[1,3-dioxolane-2,6'-2,3,7,8-tetrahydroisoquinoline]-1'-one
SMILESCC1(C)C2=CCNC(=O)C2(c2ccccc2)CCC12OCCO2
InChIInChI=1S/C19H23NO3/c1-17(2)15-8-11-20-16(21)18(15,14-6-4-3-5-7-14)9-10-19(17)22-12-13-23-19/h3-8H,9-13H2,1-2H3,(H,20,21)
InChIKeyMXUNJPDZLGARLB-UHFFFAOYSA-N
XLogP2.54
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5',5'-dimethyl-8'a-phenylspiro[1,3-dioxolane-2,6'-2,3,7,8-tetrahydroisoquinoline]-1'-one with MolForge

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Related Compounds

5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-2,3,7,8-tetrahydroisoquinoline]-1'-one
CID 146248415
(3S)-3-methyl-3-phenylazetidin-2-one
CID 10329577
4-methyl-4-phenyl-1,3-oxazinan-2-one
CID 105444856
5-methyl-2-oxido-5-phenyltriazinane-4,6-dione
CID 163644161
3-methyl-3-phenyloxolan-2-one
CID 15937425
(3S)-3-methyl-3-phenylpiperazin-2-one
CID 94410308
(5R)-13-benzyl-7,10-dioxa-3,13-diazadispiro[4.0.46.45]tetradecan-4-one
CID 97289840
8-methoxy-8-phenyl-1,4-dioxaspiro[4.5]decane
CID 22492982
(2S)-2-methyl-2-phenyloxirane
CID 11629614
3,3,5,5-tetraphenylcyclopentane-1,2-dione
CID 141043374
2-methyl-2-phenyl-1,4-dioxane
CID 154111008
3-methyl-3-phenyl-1,2-oxazolidine
CID 155128111

Frequently Asked Questions

What is the IUPAC name of 5',5'-dimethyl-8'a-phenylspiro[1,3-dioxolane-2,6'-2,3,7,8-tetrahydroisoquinoline]-1'-one?
The IUPAC name of 5',5'-dimethyl-8'a-phenylspiro[1,3-dioxolane-2,6'-2,3,7,8-tetrahydroisoquinoline]-1'-one (CID 135194797) is 5',5'-dimethyl-8'a-phenylspiro[1,3-dioxolane-2,6'-2,3,7,8-tetrahydroisoquinoline]-1'-one.
What is the SMILES notation for 5',5'-dimethyl-8'a-phenylspiro[1,3-dioxolane-2,6'-2,3,7,8-tetrahydroisoquinoline]-1'-one?
The canonical SMILES for 5',5'-dimethyl-8'a-phenylspiro[1,3-dioxolane-2,6'-2,3,7,8-tetrahydroisoquinoline]-1'-one is CC1(C)C2=CCNC(=O)C2(c2ccccc2)CCC12OCCO2.
What is the InChIKey of 5',5'-dimethyl-8'a-phenylspiro[1,3-dioxolane-2,6'-2,3,7,8-tetrahydroisoquinoline]-1'-one?
The InChIKey is MXUNJPDZLGARLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3/c1-17(2)15-8-11-20-16(21)18(15,14-6-4-3-5-7-14)9-10-19(17)22-12-13-23-19/h3-8H,9-13H2,1-2H3,(H,20,21).
What are the key properties of 5',5'-dimethyl-8'a-phenylspiro[1,3-dioxolane-2,6'-2,3,7,8-tetrahydroisoquinoline]-1'-one?
5',5'-dimethyl-8'a-phenylspiro[1,3-dioxolane-2,6'-2,3,7,8-tetrahydroisoquinoline]-1'-one has a molecular weight of 313.40 g/mol, XLogP of 2.54, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5',5'-dimethyl-8'a-phenylspiro[1,3-dioxolane-2,6'-2,3,7,8-tetrahydroisoquinoline]-1'-one is sourced from PubChem (CID 135194797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).