1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid

C20H26O3 — CID 10018535

IUPAC1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
SMILESCC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2=O)(C)C(=O)O)C
InChIInChI=1S/C20H26O3/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/h6-7,10,12,17H,5,8-9,11H2,1-4H3,(H,22,23)
InChIKeyMSWJSDLNPCSSNW-UHFFFAOYSA-N
MW314.40 g/mol
LogP4.50
Rot. Bonds2

About 1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid

1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid (PubChem CID 10018535) has the molecular formula C20H26O3 and a molecular weight of 314.40 g/mol. Its IUPAC name is 1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid.

Molecular Properties

Compound Name1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
PubChem CID10018535
Molecular FormulaC20H26O3
Molecular Weight314.40 g/mol
Exact Mass314.19
IUPAC Name1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
SMILESCC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2=O)(C)C(=O)O)C
InChIInChI=1S/C20H26O3/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/h6-7,10,12,17H,5,8-9,11H2,1-4H3,(H,22,23)
InChIKeyMSWJSDLNPCSSNW-UHFFFAOYSA-N
XLogP4.50
TPSA54.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity511

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid?
The IUPAC name of 1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid (CID 10018535) is 1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid.
What is the SMILES notation for 1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid?
The canonical SMILES for 1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid is CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2=O)(C)C(=O)O)C.
What is the InChIKey of 1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid?
The InChIKey is MSWJSDLNPCSSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O3/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/h6-7,10,12,17H,5,8-9,11H2,1-4H3,(H,22,23).
What are the key properties of 1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid?
1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid has a molecular weight of 314.40 g/mol, XLogP of 4.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid is sourced from PubChem (CID 10018535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).