[(1R,8aR)-6-cyano-4b,8,8,10a-tetramethyl-3,7-dioxo-2,8a,9,10-tetrahydro-1H-phenanthren-1-yl] acetate

C21H25NO4 — CID 70672798

IUPAC[(1R,8aR)-6-cyano-4b,8,8,10a-tetramethyl-3,7-dioxo-2,8a,9,10-tetrahydro-1H-phenanthren-1-yl] acetate
SMILESCC(=O)O[C@@H]1CC(=O)C=C2C3(C)C=C(C#N)C(=O)C(C)(C)[C@@H]3CCC21C
InChIInChI=1S/C21H25NO4/c1-12(23)26-17-9-14(24)8-16-20(17,4)7-6-15-19(2,3)18(25)13(11-22)10-21(15,16)5/h8,10,15,17H,6-7,9H2,1-5H3/t15-,17+,20?,21?/m0/s1
InChIKeyRYZOLVCMMQIPNG-NQQMIMOSSA-N
MW355.43 g/mol
LogP3.30
Rot. Bonds1

About [(1R,8aR)-6-cyano-4b,8,8,10a-tetramethyl-3,7-dioxo-2,8a,9,10-tetrahydro-1H-phenanthren-1-yl] acetate

[(1R,8aR)-6-cyano-4b,8,8,10a-tetramethyl-3,7-dioxo-2,8a,9,10-tetrahydro-1H-phenanthren-1-yl] acetate (PubChem CID 70672798) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is [(1R,8aR)-6-cyano-4b,8,8,10a-tetramethyl-3,7-dioxo-2,8a,9,10-tetrahydro-1H-phenanthren-1-yl] acetate.

Molecular Properties

Compound Name[(1R,8aR)-6-cyano-4b,8,8,10a-tetramethyl-3,7-dioxo-2,8a,9,10-tetrahydro-1H-phenanthren-1-yl] acetate
PubChem CID70672798
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name[(1R,8aR)-6-cyano-4b,8,8,10a-tetramethyl-3,7-dioxo-2,8a,9,10-tetrahydro-1H-phenanthren-1-yl] acetate
SMILESCC(=O)O[C@@H]1CC(=O)C=C2C3(C)C=C(C#N)C(=O)C(C)(C)[C@@H]3CCC21C
InChIInChI=1S/C21H25NO4/c1-12(23)26-17-9-14(24)8-16-20(17,4)7-6-15-19(2,3)18(25)13(11-22)10-21(15,16)5/h8,10,15,17H,6-7,9H2,1-5H3/t15-,17+,20?,21?/m0/s1
InChIKeyRYZOLVCMMQIPNG-NQQMIMOSSA-N
XLogP3.30
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1R,8aR)-6-cyano-4b,8,8,10a-tetramethyl-3,7-dioxo-2,8a,9,10-tetrahydro-1H-phenanthren-1-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,8aR)-6-cyano-4b,8,8,10a-tetramethyl-3,7-dioxo-2,8a,9,10-tetrahydro-1H-phenanthren-1-yl] acetate?
The IUPAC name of [(1R,8aR)-6-cyano-4b,8,8,10a-tetramethyl-3,7-dioxo-2,8a,9,10-tetrahydro-1H-phenanthren-1-yl] acetate (CID 70672798) is [(1R,8aR)-6-cyano-4b,8,8,10a-tetramethyl-3,7-dioxo-2,8a,9,10-tetrahydro-1H-phenanthren-1-yl] acetate.
What is the SMILES notation for [(1R,8aR)-6-cyano-4b,8,8,10a-tetramethyl-3,7-dioxo-2,8a,9,10-tetrahydro-1H-phenanthren-1-yl] acetate?
The canonical SMILES for [(1R,8aR)-6-cyano-4b,8,8,10a-tetramethyl-3,7-dioxo-2,8a,9,10-tetrahydro-1H-phenanthren-1-yl] acetate is CC(=O)O[C@@H]1CC(=O)C=C2C3(C)C=C(C#N)C(=O)C(C)(C)[C@@H]3CCC21C.
What is the InChIKey of [(1R,8aR)-6-cyano-4b,8,8,10a-tetramethyl-3,7-dioxo-2,8a,9,10-tetrahydro-1H-phenanthren-1-yl] acetate?
The InChIKey is RYZOLVCMMQIPNG-NQQMIMOSSA-N. The full InChI is InChI=1S/C21H25NO4/c1-12(23)26-17-9-14(24)8-16-20(17,4)7-6-15-19(2,3)18(25)13(11-22)10-21(15,16)5/h8,10,15,17H,6-7,9H2,1-5H3/t15-,17+,20?,21?/m0/s1.
What are the key properties of [(1R,8aR)-6-cyano-4b,8,8,10a-tetramethyl-3,7-dioxo-2,8a,9,10-tetrahydro-1H-phenanthren-1-yl] acetate?
[(1R,8aR)-6-cyano-4b,8,8,10a-tetramethyl-3,7-dioxo-2,8a,9,10-tetrahydro-1H-phenanthren-1-yl] acetate has a molecular weight of 355.43 g/mol, XLogP of 3.30, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,8aR)-6-cyano-4b,8,8,10a-tetramethyl-3,7-dioxo-2,8a,9,10-tetrahydro-1H-phenanthren-1-yl] acetate is sourced from PubChem (CID 70672798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).