3-[(4'aS)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]-N,N-dimethylprop-2-yn-1-amine

C24H37NO2 — CID 163452798

IUPAC3-[(4'aS)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]-N,N-dimethylprop-2-yn-1-amine
SMILESCN(C)CC#CC12CCCC=C1[C@@]1(C)CCC3(OCCO3)C(C)(C)C1CC2
InChIInChI=1S/C24H37NO2/c1-21(2)19-10-13-23(12-8-16-25(4)5)11-7-6-9-20(23)22(19,3)14-15-24(21)26-17-18-27-24/h9,19H,6-7,10-11,13-18H2,1-5H3/t19?,22-,23?/m0/s1
InChIKeyBHYWYLLEHHOOIA-UTCTYZAISA-N
MW371.57 g/mol
LogP4.63
Rot. Bonds1

About 3-[(4'aS)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]-N,N-dimethylprop-2-yn-1-amine

3-[(4'aS)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]-N,N-dimethylprop-2-yn-1-amine (PubChem CID 163452798) has the molecular formula C24H37NO2 and a molecular weight of 371.57 g/mol. Its IUPAC name is 3-[(4'aS)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]-N,N-dimethylprop-2-yn-1-amine.

Molecular Properties

Compound Name3-[(4'aS)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]-N,N-dimethylprop-2-yn-1-amine
PubChem CID163452798
Molecular FormulaC24H37NO2
Molecular Weight371.57 g/mol
Exact Mass371.28
IUPAC Name3-[(4'aS)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]-N,N-dimethylprop-2-yn-1-amine
SMILESCN(C)CC#CC12CCCC=C1[C@@]1(C)CCC3(OCCO3)C(C)(C)C1CC2
InChIInChI=1S/C24H37NO2/c1-21(2)19-10-13-23(12-8-16-25(4)5)11-7-6-9-20(23)22(19,3)14-15-24(21)26-17-18-27-24/h9,19H,6-7,10-11,13-18H2,1-5H3/t19?,22-,23?/m0/s1
InChIKeyBHYWYLLEHHOOIA-UTCTYZAISA-N
XLogP4.63
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.57
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(4'aS)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]-N,N-dimethylprop-2-yn-1-amine with MolForge

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Related Compounds

3-[(4'aS,8'aR,10'aR)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]prop-1-ynyl-trimethylsilane
CID 59301098
2-[[2-[2-[(4'aS,8'aR,10'aR)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]ethynyl]imidazol-1-yl]methoxy]ethyl-trimethylsilane
CID 51356575
(4bS,10aR)-10a-[(E)-3-chloroprop-1-enyl]-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane]
CID 89257763
methyl 4-[(4bS,8aR)-4b,8,8,10a-tetramethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane]-1-yl]butanoate
CID 70907475
methyl 4-[(4'bS,8'aR,10'aS)-4'b,8',8',10'a-tetramethylspiro[1,3-dioxolane-2,7'-3,5,6,8a,9,10-hexahydro-2H-phenanthrene]-1'-ylidene]butanoate
CID 70672100
(4bR,8aR,10aS)-10a-(4-aminobut-1-ynyl)-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(4bS,8aR,10aR)-10a-ethynyl-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane];tert-butyl N-[4-[(4aS,8aR,10aR)-1,1,4a-trimethyl-2-oxo-3,4,6,7,8,9,10,10a-octahydrophenanthren-8a-yl]but-3-ynyl]carbamate;methane;hydrochloride;hydroiodide
CID 159598185
(4'aS,8'aS)-5',5',8'a-trimethyl-1'-oxospiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydronaphthalene]-2'-carbaldehyde
CID 88858959
(5aR,9aS,9bR)-3a,6,6,9a-tetramethylspiro[1,2,4,5,5a,8,9,9b-octahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxane]-3-one
CID 163818160
(1',4'a-dimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydro-1H-phenanthrene]-8'a-yl)methanol
CID 144717053
(2'E,4'aS,8'aS)-2'-(methoxymethylidene)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-4,4a,7,8-tetrahydro-3H-naphthalene]-1'-one
CID 154967058
(1R,4bR,10aR)-4b,8,8,10a-tetramethylspiro[1,2,3,5,6,10-hexahydrophenanthrene-7,2'-1,3-dioxolane]-1-ol
CID 58802221
(4aS,8aS,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;(4bS,8aR,10aR)-10a-(2-chloroethenyl)-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane];(4bR,8aR,10aS)-10a-ethynyl-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(4bR,8aR,10aR)-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-(2-trimethylsilylethynyl)-9,10-dihydro-8aH-phenanthrene-2-carbonitrile
CID 160597447

Frequently Asked Questions

What is the IUPAC name of 3-[(4'aS)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]-N,N-dimethylprop-2-yn-1-amine?
The IUPAC name of 3-[(4'aS)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]-N,N-dimethylprop-2-yn-1-amine (CID 163452798) is 3-[(4'aS)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]-N,N-dimethylprop-2-yn-1-amine.
What is the SMILES notation for 3-[(4'aS)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]-N,N-dimethylprop-2-yn-1-amine?
The canonical SMILES for 3-[(4'aS)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]-N,N-dimethylprop-2-yn-1-amine is CN(C)CC#CC12CCCC=C1[C@@]1(C)CCC3(OCCO3)C(C)(C)C1CC2.
What is the InChIKey of 3-[(4'aS)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]-N,N-dimethylprop-2-yn-1-amine?
The InChIKey is BHYWYLLEHHOOIA-UTCTYZAISA-N. The full InChI is InChI=1S/C24H37NO2/c1-21(2)19-10-13-23(12-8-16-25(4)5)11-7-6-9-20(23)22(19,3)14-15-24(21)26-17-18-27-24/h9,19H,6-7,10-11,13-18H2,1-5H3/t19?,22-,23?/m0/s1.
What are the key properties of 3-[(4'aS)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]-N,N-dimethylprop-2-yn-1-amine?
3-[(4'aS)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]-N,N-dimethylprop-2-yn-1-amine has a molecular weight of 371.57 g/mol, XLogP of 4.63, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4'aS)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]-N,N-dimethylprop-2-yn-1-amine is sourced from PubChem (CID 163452798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).