8a-ethynyl-1,1,4a-trimethyl-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-2,6-dione

C19H24O2 — CID 75631166

IUPAC8a-ethynyl-1,1,4a-trimethyl-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-2,6-dione
SMILESC#CC12CCC(=O)C=C1C1(C)CCC(=O)C(C)(C)C1CC2
InChIInChI=1S/C19H24O2/c1-5-19-10-6-13(20)12-15(19)18(4)9-8-16(21)17(2,3)14(18)7-11-19/h1,12,14H,6-11H2,2-4H3
InChIKeyRYCKKVSJKKEGFF-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.70
Rot. Bonds

About 8a-ethynyl-1,1,4a-trimethyl-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-2,6-dione

8a-ethynyl-1,1,4a-trimethyl-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-2,6-dione (PubChem CID 75631166) has the molecular formula C19H24O2 and a molecular weight of 284.40 g/mol. Its IUPAC name is 8a-ethynyl-1,1,4a-trimethyl-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-2,6-dione.

Molecular Properties

Compound Name8a-ethynyl-1,1,4a-trimethyl-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-2,6-dione
PubChem CID75631166
Molecular FormulaC19H24O2
Molecular Weight284.40 g/mol
Exact Mass284.18
IUPAC Name8a-ethynyl-1,1,4a-trimethyl-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-2,6-dione
SMILESC#CC12CCC(=O)C=C1C1(C)CCC(=O)C(C)(C)C1CC2
InChIInChI=1S/C19H24O2/c1-5-19-10-6-13(20)12-15(19)18(4)9-8-16(21)17(2,3)14(18)7-11-19/h1,12,14H,6-11H2,2-4H3
InChIKeyRYCKKVSJKKEGFF-UHFFFAOYSA-N
XLogP3.70
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 8a-ethynyl-1,1,4a-trimethyl-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-2,6-dione with MolForge

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Related Compounds

(4aS,8aS)-1,1,4a-trimethyl-8a-(4-trimethylsilylbuta-1,3-diynyl)-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-2,6-dione
CID 163710379
8a-ethynyl-1,4a-dimethyl-1,3,4,7,8,9,10,10a-octahydrophenanthrene-2,6-dione
CID 144717043
methyl (8aR)-1,1,4a-trimethyl-2,6-dioxo-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-8a-carboxylate
CID 163746614
(4aS,8R,10aR)-8-hydroxy-1,1,4a,8a-tetramethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one
CID 70672762
(4aR,6aR,11aS)-7,7,11a-trimethyl-2-oxo-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazole-4a-carbonitrile
CID 58802222
(4aS,8aR,10aR)-2-hydroxy-3-isocyano-1,1,4a-trimethyl-6-oxo-4,7,8,9,10,10a-hexahydrophenanthrene-8a-carbonitrile
CID 58802205
(4aS,8aS,10aR)-8a-(methoxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one
CID 11644982
methyl (8aS,10aR)-1,1,4a-trimethyl-2-oxo-3,4,6,7,8,9,10,10a-octahydrophenanthrene-8a-carboxylate
CID 70672414
(4aS,7S,8R,10aR)-8-butyl-1,1,4a,7,8a-pentamethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one
CID 70672671
(4aR,8aR,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one
CID 59301055
(4aS,8aS,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one
CID 11507370
(4aR,8aR,10aS)-1,1,4a-trimethyl-2-oxo-3,4,6,7,8,9,10,10a-octahydrophenanthrene-8a-carboxylic acid
CID 21084650

Frequently Asked Questions

What is the IUPAC name of 8a-ethynyl-1,1,4a-trimethyl-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-2,6-dione?
The IUPAC name of 8a-ethynyl-1,1,4a-trimethyl-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-2,6-dione (CID 75631166) is 8a-ethynyl-1,1,4a-trimethyl-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-2,6-dione.
What is the SMILES notation for 8a-ethynyl-1,1,4a-trimethyl-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-2,6-dione?
The canonical SMILES for 8a-ethynyl-1,1,4a-trimethyl-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-2,6-dione is C#CC12CCC(=O)C=C1C1(C)CCC(=O)C(C)(C)C1CC2.
What is the InChIKey of 8a-ethynyl-1,1,4a-trimethyl-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-2,6-dione?
The InChIKey is RYCKKVSJKKEGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O2/c1-5-19-10-6-13(20)12-15(19)18(4)9-8-16(21)17(2,3)14(18)7-11-19/h1,12,14H,6-11H2,2-4H3.
What are the key properties of 8a-ethynyl-1,1,4a-trimethyl-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-2,6-dione?
8a-ethynyl-1,1,4a-trimethyl-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-2,6-dione has a molecular weight of 284.40 g/mol, XLogP of 3.70, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8a-ethynyl-1,1,4a-trimethyl-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-2,6-dione is sourced from PubChem (CID 75631166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).