(1R,4aR,4bR,10aR)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,4b,5,10,10a-hexahydro-2H-phenanthrene-1-carboxylic acid

C20H28O3 — CID 46230021

IUPAC(1R,4aR,4bR,10aR)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,4b,5,10,10a-hexahydro-2H-phenanthrene-1-carboxylic acid
SMILESCC(C)C1=CC[C@H]2C(=C1)C(=O)C[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O
InChIInChI=1S/C20H28O3/c1-12(2)13-6-7-15-14(10-13)16(21)11-17-19(15,3)8-5-9-20(17,4)18(22)23/h6,10,12,15,17H,5,7-9,11H2,1-4H3,(H,22,23)/t15-,17+,19+,20+/m0/s1
InChIKeyZEFZXYIOMPBINF-JQERWDHBSA-N
MW316.44 g/mol
LogP4.39
Rot. Bonds2

About (1R,4aR,4bR,10aR)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,4b,5,10,10a-hexahydro-2H-phenanthrene-1-carboxylic acid

(1R,4aR,4bR,10aR)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,4b,5,10,10a-hexahydro-2H-phenanthrene-1-carboxylic acid (PubChem CID 46230021) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (1R,4aR,4bR,10aR)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,4b,5,10,10a-hexahydro-2H-phenanthrene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,4aR,4bR,10aR)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,4b,5,10,10a-hexahydro-2H-phenanthrene-1-carboxylic acid
PubChem CID46230021
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(1R,4aR,4bR,10aR)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,4b,5,10,10a-hexahydro-2H-phenanthrene-1-carboxylic acid
SMILESCC(C)C1=CC[C@H]2C(=C1)C(=O)C[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O
InChIInChI=1S/C20H28O3/c1-12(2)13-6-7-15-14(10-13)16(21)11-17-19(15,3)8-5-9-20(17,4)18(22)23/h6,10,12,15,17H,5,7-9,11H2,1-4H3,(H,22,23)/t15-,17+,19+,20+/m0/s1
InChIKeyZEFZXYIOMPBINF-JQERWDHBSA-N
XLogP4.39
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R,4aR,4bR,10aR)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,4b,5,10,10a-hexahydro-2H-phenanthrene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4aR,4bR,10aR)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,4b,5,10,10a-hexahydro-2H-phenanthrene-1-carboxylic acid?
The IUPAC name of (1R,4aR,4bR,10aR)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,4b,5,10,10a-hexahydro-2H-phenanthrene-1-carboxylic acid (CID 46230021) is (1R,4aR,4bR,10aR)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,4b,5,10,10a-hexahydro-2H-phenanthrene-1-carboxylic acid.
What is the SMILES notation for (1R,4aR,4bR,10aR)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,4b,5,10,10a-hexahydro-2H-phenanthrene-1-carboxylic acid?
The canonical SMILES for (1R,4aR,4bR,10aR)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,4b,5,10,10a-hexahydro-2H-phenanthrene-1-carboxylic acid is CC(C)C1=CC[C@H]2C(=C1)C(=O)C[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O.
What is the InChIKey of (1R,4aR,4bR,10aR)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,4b,5,10,10a-hexahydro-2H-phenanthrene-1-carboxylic acid?
The InChIKey is ZEFZXYIOMPBINF-JQERWDHBSA-N. The full InChI is InChI=1S/C20H28O3/c1-12(2)13-6-7-15-14(10-13)16(21)11-17-19(15,3)8-5-9-20(17,4)18(22)23/h6,10,12,15,17H,5,7-9,11H2,1-4H3,(H,22,23)/t15-,17+,19+,20+/m0/s1.
What are the key properties of (1R,4aR,4bR,10aR)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,4b,5,10,10a-hexahydro-2H-phenanthrene-1-carboxylic acid?
(1R,4aR,4bR,10aR)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,4b,5,10,10a-hexahydro-2H-phenanthrene-1-carboxylic acid has a molecular weight of 316.44 g/mol, XLogP of 4.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aR,4bR,10aR)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,4b,5,10,10a-hexahydro-2H-phenanthrene-1-carboxylic acid is sourced from PubChem (CID 46230021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).