(1R,4aR,4bR,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-6-oxo-3,4,4b,5,10,10a-hexahydro-2H-phenanthrene-1-carboxylic acid

C20H28O4 — CID 46230410

IUPAC(1R,4aR,4bR,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-6-oxo-3,4,4b,5,10,10a-hexahydro-2H-phenanthrene-1-carboxylic acid
SMILESCC(C)(O)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2CC1=O
InChIInChI=1S/C20H28O4/c1-18(2,24)14-10-12-6-7-16-19(3,13(12)11-15(14)21)8-5-9-20(16,4)17(22)23/h6,10,13,16,24H,5,7-9,11H2,1-4H3,(H,22,23)/t13-,16+,19+,20+/m0/s1
InChIKeyCUXCAMYFFUWHQV-GSJUVLCZSA-N
MW332.44 g/mol
LogP3.50
Rot. Bonds2

About (1R,4aR,4bR,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-6-oxo-3,4,4b,5,10,10a-hexahydro-2H-phenanthrene-1-carboxylic acid

(1R,4aR,4bR,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-6-oxo-3,4,4b,5,10,10a-hexahydro-2H-phenanthrene-1-carboxylic acid (PubChem CID 46230410) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (1R,4aR,4bR,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-6-oxo-3,4,4b,5,10,10a-hexahydro-2H-phenanthrene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,4aR,4bR,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-6-oxo-3,4,4b,5,10,10a-hexahydro-2H-phenanthrene-1-carboxylic acid
PubChem CID46230410
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(1R,4aR,4bR,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-6-oxo-3,4,4b,5,10,10a-hexahydro-2H-phenanthrene-1-carboxylic acid
SMILESCC(C)(O)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2CC1=O
InChIInChI=1S/C20H28O4/c1-18(2,24)14-10-12-6-7-16-19(3,13(12)11-15(14)21)8-5-9-20(16,4)17(22)23/h6,10,13,16,24H,5,7-9,11H2,1-4H3,(H,22,23)/t13-,16+,19+,20+/m0/s1
InChIKeyCUXCAMYFFUWHQV-GSJUVLCZSA-N
XLogP3.50
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,4aR,4bR,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-6-oxo-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)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-6-oxo-3,4,4b,5,10,10a-hexahydro-2H-phenanthrene-1-carboxylic acid?
The IUPAC name of (1R,4aR,4bR,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-6-oxo-3,4,4b,5,10,10a-hexahydro-2H-phenanthrene-1-carboxylic acid (CID 46230410) is (1R,4aR,4bR,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-6-oxo-3,4,4b,5,10,10a-hexahydro-2H-phenanthrene-1-carboxylic acid.
What is the SMILES notation for (1R,4aR,4bR,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-6-oxo-3,4,4b,5,10,10a-hexahydro-2H-phenanthrene-1-carboxylic acid?
The canonical SMILES for (1R,4aR,4bR,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-6-oxo-3,4,4b,5,10,10a-hexahydro-2H-phenanthrene-1-carboxylic acid is CC(C)(O)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2CC1=O.
What is the InChIKey of (1R,4aR,4bR,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-6-oxo-3,4,4b,5,10,10a-hexahydro-2H-phenanthrene-1-carboxylic acid?
The InChIKey is CUXCAMYFFUWHQV-GSJUVLCZSA-N. The full InChI is InChI=1S/C20H28O4/c1-18(2,24)14-10-12-6-7-16-19(3,13(12)11-15(14)21)8-5-9-20(16,4)17(22)23/h6,10,13,16,24H,5,7-9,11H2,1-4H3,(H,22,23)/t13-,16+,19+,20+/m0/s1.
What are the key properties of (1R,4aR,4bR,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-6-oxo-3,4,4b,5,10,10a-hexahydro-2H-phenanthrene-1-carboxylic acid?
(1R,4aR,4bR,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-6-oxo-3,4,4b,5,10,10a-hexahydro-2H-phenanthrene-1-carboxylic acid has a molecular weight of 332.44 g/mol, XLogP of 3.50, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aR,4bR,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-6-oxo-3,4,4b,5,10,10a-hexahydro-2H-phenanthrene-1-carboxylic acid is sourced from PubChem (CID 46230410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).