(1R,4aS,8aR)-8a-(cyanomethyl)-1,4a,7-trimethyl-3,4,4b,5,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid

C20H29NO2 — CID 45101464

IUPAC(1R,4aS,8aR)-8a-(cyanomethyl)-1,4a,7-trimethyl-3,4,4b,5,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
SMILESCC1=CCC2[C@](CC#N)(CCC3[C@@]2(C)CCC[C@@]3(C)C(=O)O)C1
InChIInChI=1S/C20H29NO2/c1-14-5-6-16-18(2)8-4-9-19(3,17(22)23)15(18)7-10-20(16,13-14)11-12-21/h5,15-16H,4,6-11,13H2,1-3H3,(H,22,23)/t15?,16?,18-,19-,20+/m1/s1
InChIKeyFHXVTNZYELINAI-XZJNCXDESA-N
MW315.46 g/mol
LogP4.93
Rot. Bonds2

About (1R,4aS,8aR)-8a-(cyanomethyl)-1,4a,7-trimethyl-3,4,4b,5,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid

(1R,4aS,8aR)-8a-(cyanomethyl)-1,4a,7-trimethyl-3,4,4b,5,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid (PubChem CID 45101464) has the molecular formula C20H29NO2 and a molecular weight of 315.46 g/mol. Its IUPAC name is (1R,4aS,8aR)-8a-(cyanomethyl)-1,4a,7-trimethyl-3,4,4b,5,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,4aS,8aR)-8a-(cyanomethyl)-1,4a,7-trimethyl-3,4,4b,5,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
PubChem CID45101464
Molecular FormulaC20H29NO2
Molecular Weight315.46 g/mol
Exact Mass315.22
IUPAC Name(1R,4aS,8aR)-8a-(cyanomethyl)-1,4a,7-trimethyl-3,4,4b,5,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
SMILESCC1=CCC2[C@](CC#N)(CCC3[C@@]2(C)CCC[C@@]3(C)C(=O)O)C1
InChIInChI=1S/C20H29NO2/c1-14-5-6-16-18(2)8-4-9-19(3,17(22)23)15(18)7-10-20(16,13-14)11-12-21/h5,15-16H,4,6-11,13H2,1-3H3,(H,22,23)/t15?,16?,18-,19-,20+/m1/s1
InChIKeyFHXVTNZYELINAI-XZJNCXDESA-N
XLogP4.93
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (1R,4aS,4bR,8aR,10aS)-8a-(cyanomethyl)-1,4a-dimethyl-7-oxo-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylate
CID 102192964
(1S,4S,5R,9S,10S,13S)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5,14-dicarboxylic acid
CID 165358585
(1R,4R,5R,9R,10S,12R,15S,16S)-15,16-dicyano-5,9-dimethyl-13-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-13-ene-5-carboxylic acid
CID 98572575
(1S,4S,5R,9S,10S,12R,13R,14R)-13-(aminomethyl)-14-hydroxy-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid
CID 58859325
(4S,5R,9S,10R,13R)-13-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 146489671
(1S,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 118357138
(1S,4aR,5S,8aR)-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a,6-trimethyl-2,3,4,5,8,8a-hexahydronaphthalene-1-carboxylic acid
CID 162666274
(4S,5R,9S,10S,13S)-14-formyl-13-hydroxy-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid
CID 167283363
(1R,4aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
CID 22092
(1R,5R,9S,13R,15R)-15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 91895338
(1R,4S,5R,9S,10S,13S,15S)-15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 3036892
(1R,4S,5S,9S,10S,13R,15R)-15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 101097500

Frequently Asked Questions

What is the IUPAC name of (1R,4aS,8aR)-8a-(cyanomethyl)-1,4a,7-trimethyl-3,4,4b,5,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid?
The IUPAC name of (1R,4aS,8aR)-8a-(cyanomethyl)-1,4a,7-trimethyl-3,4,4b,5,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid (CID 45101464) is (1R,4aS,8aR)-8a-(cyanomethyl)-1,4a,7-trimethyl-3,4,4b,5,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid.
What is the SMILES notation for (1R,4aS,8aR)-8a-(cyanomethyl)-1,4a,7-trimethyl-3,4,4b,5,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid?
The canonical SMILES for (1R,4aS,8aR)-8a-(cyanomethyl)-1,4a,7-trimethyl-3,4,4b,5,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid is CC1=CCC2[C@](CC#N)(CCC3[C@@]2(C)CCC[C@@]3(C)C(=O)O)C1.
What is the InChIKey of (1R,4aS,8aR)-8a-(cyanomethyl)-1,4a,7-trimethyl-3,4,4b,5,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid?
The InChIKey is FHXVTNZYELINAI-XZJNCXDESA-N. The full InChI is InChI=1S/C20H29NO2/c1-14-5-6-16-18(2)8-4-9-19(3,17(22)23)15(18)7-10-20(16,13-14)11-12-21/h5,15-16H,4,6-11,13H2,1-3H3,(H,22,23)/t15?,16?,18-,19-,20+/m1/s1.
What are the key properties of (1R,4aS,8aR)-8a-(cyanomethyl)-1,4a,7-trimethyl-3,4,4b,5,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid?
(1R,4aS,8aR)-8a-(cyanomethyl)-1,4a,7-trimethyl-3,4,4b,5,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid has a molecular weight of 315.46 g/mol, XLogP of 4.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,8aR)-8a-(cyanomethyl)-1,4a,7-trimethyl-3,4,4b,5,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid is sourced from PubChem (CID 45101464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).