1,4a,8a-trimethyl-2,6-dioxo-1,7,8,9,10,10a-hexahydrophenanthrene-3-carbonitrile;ethane

C22H33NO2 — CID 142265769

IUPAC1,4a,8a-trimethyl-2,6-dioxo-1,7,8,9,10,10a-hexahydrophenanthrene-3-carbonitrile;ethane
SMILESCC.CC.CC1C(=O)C(C#N)=CC2(C)C3=CC(=O)CCC3(C)CCC12
InChIInChI=1S/C18H21NO2.2C2H6/c1-11-14-5-7-17(2)6-4-13(20)8-15(17)18(14,3)9-12(10-19)16(11)21;2*1-2/h8-9,11,14H,4-7H2,1-3H3;2*1-2H3
InChIKeyOQFZIUYFOWOAOR-UHFFFAOYSA-N
MW343.51 g/mol
LogP5.42
Rot. Bonds

About 1,4a,8a-trimethyl-2,6-dioxo-1,7,8,9,10,10a-hexahydrophenanthrene-3-carbonitrile;ethane

1,4a,8a-trimethyl-2,6-dioxo-1,7,8,9,10,10a-hexahydrophenanthrene-3-carbonitrile;ethane (PubChem CID 142265769) has the molecular formula C22H33NO2 and a molecular weight of 343.51 g/mol. Its IUPAC name is 1,4a,8a-trimethyl-2,6-dioxo-1,7,8,9,10,10a-hexahydrophenanthrene-3-carbonitrile;ethane.

Molecular Properties

Compound Name1,4a,8a-trimethyl-2,6-dioxo-1,7,8,9,10,10a-hexahydrophenanthrene-3-carbonitrile;ethane
PubChem CID142265769
Molecular FormulaC22H33NO2
Molecular Weight343.51 g/mol
Exact Mass343.25
IUPAC Name1,4a,8a-trimethyl-2,6-dioxo-1,7,8,9,10,10a-hexahydrophenanthrene-3-carbonitrile;ethane
SMILESCC.CC.CC1C(=O)C(C#N)=CC2(C)C3=CC(=O)CCC3(C)CCC12
InChIInChI=1S/C18H21NO2.2C2H6/c1-11-14-5-7-17(2)6-4-13(20)8-15(17)18(14,3)9-12(10-19)16(11)21;2*1-2/h8-9,11,14H,4-7H2,1-3H3;2*1-2H3
InChIKeyOQFZIUYFOWOAOR-UHFFFAOYSA-N
XLogP5.42
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.51
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;8-hydroxy-1,4a,8a-trimethyl-2,6-dioxo-1,7,8,9,10,10a-hexahydrophenanthrene-3-carbonitrile
CID 142265776
(4aR,8aR,10aS)-1,1,4a,8a-tetramethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile
CID 54580982
4,6a,11,11,14b-pentamethyl-3,13-dioxo-4,4a,5,6,6a,6b,7,8,9,10,12,12a-dodecahydropicene-2,8a-dicarbonitrile;ethane
CID 143681024
4,6a,8a,11,11,14b-hexamethyl-3,13-dioxo-4,4a,5,6,6a,6b,7,8,9,10,12,12a-dodecahydropicene-2-carbonitrile;methyl formate
CID 145281556
8a-ethyl-4,6a,11,11,14b-pentamethyl-3,13-dioxo-4,4a,5,6,6a,6b,7,8,9,10,12,12a-dodecahydropicene-2-carbonitrile
CID 138567769
methyl (4aS,6aR,6bS,9R,12aR,14aR,14bS)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxylate
CID 126733285
4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 77393181
N-[(3S)-1-[(1R,4bR,8S,8aS,10aS)-6-cyano-1,4b,8,10a-tetramethyl-3,7-dioxo-8,8a,9,10-tetrahydro-2H-phenanthren-1-yl]-3,6,6-trimethylnonan-3-yl]-2,2-difluoropropanamide
CID 118963457
1-[(4aS,6aR,6bS,9S,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picen-4a-yl]-3-methylurea
CID 166849040
(4aS)-4a,7,11a-trimethyl-4,5,6,6a,7,11-hexahydro-3H-naphtho[1,2-f][1,2]benzoxazol-2-one
CID 142265705
11-cyano-N-methoxy-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxamide
CID 77137564
(4S,4aS,6aS,6bR,8aR,14bR)-8a-(3-hydroxypropyl)-4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-2-carbonitrile
CID 66546389

Frequently Asked Questions

What is the IUPAC name of 1,4a,8a-trimethyl-2,6-dioxo-1,7,8,9,10,10a-hexahydrophenanthrene-3-carbonitrile;ethane?
The IUPAC name of 1,4a,8a-trimethyl-2,6-dioxo-1,7,8,9,10,10a-hexahydrophenanthrene-3-carbonitrile;ethane (CID 142265769) is 1,4a,8a-trimethyl-2,6-dioxo-1,7,8,9,10,10a-hexahydrophenanthrene-3-carbonitrile;ethane.
What is the SMILES notation for 1,4a,8a-trimethyl-2,6-dioxo-1,7,8,9,10,10a-hexahydrophenanthrene-3-carbonitrile;ethane?
The canonical SMILES for 1,4a,8a-trimethyl-2,6-dioxo-1,7,8,9,10,10a-hexahydrophenanthrene-3-carbonitrile;ethane is CC.CC.CC1C(=O)C(C#N)=CC2(C)C3=CC(=O)CCC3(C)CCC12.
What is the InChIKey of 1,4a,8a-trimethyl-2,6-dioxo-1,7,8,9,10,10a-hexahydrophenanthrene-3-carbonitrile;ethane?
The InChIKey is OQFZIUYFOWOAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2.2C2H6/c1-11-14-5-7-17(2)6-4-13(20)8-15(17)18(14,3)9-12(10-19)16(11)21;2*1-2/h8-9,11,14H,4-7H2,1-3H3;2*1-2H3.
What are the key properties of 1,4a,8a-trimethyl-2,6-dioxo-1,7,8,9,10,10a-hexahydrophenanthrene-3-carbonitrile;ethane?
1,4a,8a-trimethyl-2,6-dioxo-1,7,8,9,10,10a-hexahydrophenanthrene-3-carbonitrile;ethane has a molecular weight of 343.51 g/mol, XLogP of 5.42, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4a,8a-trimethyl-2,6-dioxo-1,7,8,9,10,10a-hexahydrophenanthrene-3-carbonitrile;ethane is sourced from PubChem (CID 142265769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).