(4aS,7R,10aR)-7-ethyl-1,1,4a,8a-tetramethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile

C21H27NO2 — CID 70672785

IUPAC(4aS,7R,10aR)-7-ethyl-1,1,4a,8a-tetramethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile
SMILESCC[C@@H]1CC2(C)CC[C@H]3C(C)(C)C(=O)C(C#N)=C[C@]3(C)C2=CC1=O
InChIInChI=1S/C21H27NO2/c1-6-13-10-20(4)8-7-16-19(2,3)18(24)14(12-22)11-21(16,5)17(20)9-15(13)23/h9,11,13,16H,6-8,10H2,1-5H3/t13-,16+,20?,21+/m1/s1
InChIKeyFIQHZZXLKSNMSX-ISMIFTCRSA-N
MW325.45 g/mol
LogP4.39
Rot. Bonds1

About (4aS,7R,10aR)-7-ethyl-1,1,4a,8a-tetramethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile

(4aS,7R,10aR)-7-ethyl-1,1,4a,8a-tetramethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile (PubChem CID 70672785) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is (4aS,7R,10aR)-7-ethyl-1,1,4a,8a-tetramethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile.

Molecular Properties

Compound Name(4aS,7R,10aR)-7-ethyl-1,1,4a,8a-tetramethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile
PubChem CID70672785
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name(4aS,7R,10aR)-7-ethyl-1,1,4a,8a-tetramethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile
SMILESCC[C@@H]1CC2(C)CC[C@H]3C(C)(C)C(=O)C(C#N)=C[C@]3(C)C2=CC1=O
InChIInChI=1S/C21H27NO2/c1-6-13-10-20(4)8-7-16-19(2,3)18(24)14(12-22)11-21(16,5)17(20)9-15(13)23/h9,11,13,16H,6-8,10H2,1-5H3/t13-,16+,20?,21+/m1/s1
InChIKeyFIQHZZXLKSNMSX-ISMIFTCRSA-N
XLogP4.39
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aS,7R,10aR)-7-ethyl-1,1,4a,8a-tetramethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile?
The IUPAC name of (4aS,7R,10aR)-7-ethyl-1,1,4a,8a-tetramethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile (CID 70672785) is (4aS,7R,10aR)-7-ethyl-1,1,4a,8a-tetramethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile.
What is the SMILES notation for (4aS,7R,10aR)-7-ethyl-1,1,4a,8a-tetramethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile?
The canonical SMILES for (4aS,7R,10aR)-7-ethyl-1,1,4a,8a-tetramethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile is CC[C@@H]1CC2(C)CC[C@H]3C(C)(C)C(=O)C(C#N)=C[C@]3(C)C2=CC1=O.
What is the InChIKey of (4aS,7R,10aR)-7-ethyl-1,1,4a,8a-tetramethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile?
The InChIKey is FIQHZZXLKSNMSX-ISMIFTCRSA-N. The full InChI is InChI=1S/C21H27NO2/c1-6-13-10-20(4)8-7-16-19(2,3)18(24)14(12-22)11-21(16,5)17(20)9-15(13)23/h9,11,13,16H,6-8,10H2,1-5H3/t13-,16+,20?,21+/m1/s1.
What are the key properties of (4aS,7R,10aR)-7-ethyl-1,1,4a,8a-tetramethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile?
(4aS,7R,10aR)-7-ethyl-1,1,4a,8a-tetramethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile has a molecular weight of 325.45 g/mol, XLogP of 4.39, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7R,10aR)-7-ethyl-1,1,4a,8a-tetramethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile is sourced from PubChem (CID 70672785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).