(1S,4aR,10aS)-6,7-diacetyl-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carbonitrile

C21H23NO3 — CID 131880506

IUPAC(1S,4aR,10aS)-6,7-diacetyl-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carbonitrile
SMILESCC(=O)c1cc2c(cc1C(C)=O)[C@]1(C)CCC[C@](C)(C#N)[C@H]1CC2=O
InChIInChI=1S/C21H23NO3/c1-12(23)14-8-16-17(9-15(14)13(2)24)21(4)7-5-6-20(3,11-22)19(21)10-18(16)25/h8-9,19H,5-7,10H2,1-4H3/t19-,20-,21+/m1/s1
InChIKeyAMGXJWRKZPRKGD-NJYVYQBISA-N
MW337.42 g/mol
LogP4.27
Rot. Bonds2

About (1S,4aR,10aS)-6,7-diacetyl-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carbonitrile

(1S,4aR,10aS)-6,7-diacetyl-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carbonitrile (PubChem CID 131880506) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is (1S,4aR,10aS)-6,7-diacetyl-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carbonitrile.

Molecular Properties

Compound Name(1S,4aR,10aS)-6,7-diacetyl-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carbonitrile
PubChem CID131880506
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name(1S,4aR,10aS)-6,7-diacetyl-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carbonitrile
SMILESCC(=O)c1cc2c(cc1C(C)=O)[C@]1(C)CCC[C@](C)(C#N)[C@H]1CC2=O
InChIInChI=1S/C21H23NO3/c1-12(23)14-8-16-17(9-15(14)13(2)24)21(4)7-5-6-20(3,11-22)19(21)10-18(16)25/h8-9,19H,5-7,10H2,1-4H3/t19-,20-,21+/m1/s1
InChIKeyAMGXJWRKZPRKGD-NJYVYQBISA-N
XLogP4.27
TPSA75.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-acetyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonitrile
CID 500009
(4aR,10aR)-8-acetyl-6-hydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 638511
(4aS)-6-hydroxy-1,1,4a,7-tetramethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 134169933
(4aR,10aS)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 162958652
(4R,4aS,12bS)-4,12b-dimethyl-6,8,11-trioxo-2,3,4a,5-tetrahydro-1H-benzo[a]anthracene-4-carbaldehyde
CID 163007064
(1R,4aS)-6-iodo-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
CID 121485264
(1R,4aS,10aR)-6-hydroxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carbaldehyde
CID 14827273
(1R,4aR,10aS)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
CID 51520203
(4aR,10aR)-7-(2-hydroxypropan-2-yl)-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 163112070
6-hydroxy-7-(1-hydroxypropan-2-yl)-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 162860786
methyl (1R,10aR)-7-methoxy-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
CID 44726313
2,6,7-trihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 163115438

Frequently Asked Questions

What is the IUPAC name of (1S,4aR,10aS)-6,7-diacetyl-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carbonitrile?
The IUPAC name of (1S,4aR,10aS)-6,7-diacetyl-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carbonitrile (CID 131880506) is (1S,4aR,10aS)-6,7-diacetyl-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carbonitrile.
What is the SMILES notation for (1S,4aR,10aS)-6,7-diacetyl-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carbonitrile?
The canonical SMILES for (1S,4aR,10aS)-6,7-diacetyl-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carbonitrile is CC(=O)c1cc2c(cc1C(C)=O)[C@]1(C)CCC[C@](C)(C#N)[C@H]1CC2=O.
What is the InChIKey of (1S,4aR,10aS)-6,7-diacetyl-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carbonitrile?
The InChIKey is AMGXJWRKZPRKGD-NJYVYQBISA-N. The full InChI is InChI=1S/C21H23NO3/c1-12(23)14-8-16-17(9-15(14)13(2)24)21(4)7-5-6-20(3,11-22)19(21)10-18(16)25/h8-9,19H,5-7,10H2,1-4H3/t19-,20-,21+/m1/s1.
What are the key properties of (1S,4aR,10aS)-6,7-diacetyl-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carbonitrile?
(1S,4aR,10aS)-6,7-diacetyl-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carbonitrile has a molecular weight of 337.42 g/mol, XLogP of 4.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aR,10aS)-6,7-diacetyl-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carbonitrile is sourced from PubChem (CID 131880506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).