3-[(1R,4aS,8aS,10aS)-1,4a-dimethyl-2,6-dioxo-1,3,4,7,8,9,10,10a-octahydrophenanthren-8a-yl]prop-2-ynenitrile

C19H21NO2 — CID 70306524

IUPAC3-[(1R,4aS,8aS,10aS)-1,4a-dimethyl-2,6-dioxo-1,3,4,7,8,9,10,10a-octahydrophenanthren-8a-yl]prop-2-ynenitrile
SMILESC[C@H]1C(=O)CC[C@]2(C)C3=CC(=O)CC[C@]3(C#CC#N)CC[C@@H]12
InChIInChI=1S/C19H21NO2/c1-13-15-5-10-19(7-3-11-20)9-4-14(21)12-17(19)18(15,2)8-6-16(13)22/h12-13,15H,4-6,8-10H2,1-2H3/t13-,15+,18+,19-/m1/s1
InChIKeyGFFBQDBWEBFWHG-OPGCRTJHSA-N
MW295.38 g/mol
LogP3.20
Rot. Bonds

About 3-[(1R,4aS,8aS,10aS)-1,4a-dimethyl-2,6-dioxo-1,3,4,7,8,9,10,10a-octahydrophenanthren-8a-yl]prop-2-ynenitrile

3-[(1R,4aS,8aS,10aS)-1,4a-dimethyl-2,6-dioxo-1,3,4,7,8,9,10,10a-octahydrophenanthren-8a-yl]prop-2-ynenitrile (PubChem CID 70306524) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is 3-[(1R,4aS,8aS,10aS)-1,4a-dimethyl-2,6-dioxo-1,3,4,7,8,9,10,10a-octahydrophenanthren-8a-yl]prop-2-ynenitrile.

Molecular Properties

Compound Name3-[(1R,4aS,8aS,10aS)-1,4a-dimethyl-2,6-dioxo-1,3,4,7,8,9,10,10a-octahydrophenanthren-8a-yl]prop-2-ynenitrile
PubChem CID70306524
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Name3-[(1R,4aS,8aS,10aS)-1,4a-dimethyl-2,6-dioxo-1,3,4,7,8,9,10,10a-octahydrophenanthren-8a-yl]prop-2-ynenitrile
SMILESC[C@H]1C(=O)CC[C@]2(C)C3=CC(=O)CC[C@]3(C#CC#N)CC[C@@H]12
InChIInChI=1S/C19H21NO2/c1-13-15-5-10-19(7-3-11-20)9-4-14(21)12-17(19)18(15,2)8-6-16(13)22/h12-13,15H,4-6,8-10H2,1-2H3/t13-,15+,18+,19-/m1/s1
InChIKeyGFFBQDBWEBFWHG-OPGCRTJHSA-N
XLogP3.20
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(1R,4aS,8aS,10aS)-1,4a-dimethyl-2,6-dioxo-1,3,4,7,8,9,10,10a-octahydrophenanthren-8a-yl]prop-2-ynenitrile with MolForge

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Related Compounds

8a-ethynyl-1,4a-dimethyl-1,3,4,7,8,9,10,10a-octahydrophenanthrene-2,6-dione
CID 144717043
(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
(5E)-1,4a,6,6-tetramethyl-5-propylidene-1,3,4,7,8,8a-hexahydronaphthalen-2-one
CID 142265766
8a-ethynyl-1,1,4a-trimethyl-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-2,6-dione
CID 75631166
1,4a,8a-trimethyl-2,6-dioxo-1,7,8,9,10,10a-hexahydrophenanthrene-3-carbonitrile;ethane
CID 142265769
(1R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-indene-1-carbonitrile
CID 10419691
(4aS)-4a,7,11a-trimethyl-4,5,6,6a,7,11-hexahydro-3H-naphtho[1,2-f][1,2]benzoxazol-2-one
CID 142265705
methyl (4aS,6aR,6bS,9S,12aS)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylate
CID 138567976
(1S,10aS)-6-methoxy-1,4a-dimethyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one
CID 58886884
(8R,9S,10R,13S,14S)-6,6,17,17-tetrafluoro-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 154141174
(4aS,6aR,6bS,8aS,9S,12aS,14aR,14bS)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylic acid
CID 70808130
(8S,9R,10R,13S,14S)-10,13-dimethyl-6,7-dimethylidene-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbonitrile
CID 87569308

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,4aS,8aS,10aS)-1,4a-dimethyl-2,6-dioxo-1,3,4,7,8,9,10,10a-octahydrophenanthren-8a-yl]prop-2-ynenitrile?
The IUPAC name of 3-[(1R,4aS,8aS,10aS)-1,4a-dimethyl-2,6-dioxo-1,3,4,7,8,9,10,10a-octahydrophenanthren-8a-yl]prop-2-ynenitrile (CID 70306524) is 3-[(1R,4aS,8aS,10aS)-1,4a-dimethyl-2,6-dioxo-1,3,4,7,8,9,10,10a-octahydrophenanthren-8a-yl]prop-2-ynenitrile.
What is the SMILES notation for 3-[(1R,4aS,8aS,10aS)-1,4a-dimethyl-2,6-dioxo-1,3,4,7,8,9,10,10a-octahydrophenanthren-8a-yl]prop-2-ynenitrile?
The canonical SMILES for 3-[(1R,4aS,8aS,10aS)-1,4a-dimethyl-2,6-dioxo-1,3,4,7,8,9,10,10a-octahydrophenanthren-8a-yl]prop-2-ynenitrile is C[C@H]1C(=O)CC[C@]2(C)C3=CC(=O)CC[C@]3(C#CC#N)CC[C@@H]12.
What is the InChIKey of 3-[(1R,4aS,8aS,10aS)-1,4a-dimethyl-2,6-dioxo-1,3,4,7,8,9,10,10a-octahydrophenanthren-8a-yl]prop-2-ynenitrile?
The InChIKey is GFFBQDBWEBFWHG-OPGCRTJHSA-N. The full InChI is InChI=1S/C19H21NO2/c1-13-15-5-10-19(7-3-11-20)9-4-14(21)12-17(19)18(15,2)8-6-16(13)22/h12-13,15H,4-6,8-10H2,1-2H3/t13-,15+,18+,19-/m1/s1.
What are the key properties of 3-[(1R,4aS,8aS,10aS)-1,4a-dimethyl-2,6-dioxo-1,3,4,7,8,9,10,10a-octahydrophenanthren-8a-yl]prop-2-ynenitrile?
3-[(1R,4aS,8aS,10aS)-1,4a-dimethyl-2,6-dioxo-1,3,4,7,8,9,10,10a-octahydrophenanthren-8a-yl]prop-2-ynenitrile has a molecular weight of 295.38 g/mol, XLogP of 3.20, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,4aS,8aS,10aS)-1,4a-dimethyl-2,6-dioxo-1,3,4,7,8,9,10,10a-octahydrophenanthren-8a-yl]prop-2-ynenitrile is sourced from PubChem (CID 70306524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).