1,2,4b-trimethyl-7-oxo-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylic acid

C18H24O3 — CID 14442758

IUPAC1,2,4b-trimethyl-7-oxo-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylic acid
SMILESCC1C2CCC3=CC(=O)C=CC3(C)C2CCC1(C)C(=O)O
InChIInChI=1S/C18H24O3/c1-11-14-5-4-12-10-13(19)6-8-18(12,3)15(14)7-9-17(11,2)16(20)21/h6,8,10-11,14-15H,4-5,7,9H2,1-3H3,(H,20,21)
InChIKeyYQCXFQRUVLISPY-UHFFFAOYSA-N
MW288.39 g/mol
LogP3.61
Rot. Bonds1

About 1,2,4b-trimethyl-7-oxo-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylic acid

1,2,4b-trimethyl-7-oxo-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylic acid (PubChem CID 14442758) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is 1,2,4b-trimethyl-7-oxo-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylic acid.

Molecular Properties

Compound Name1,2,4b-trimethyl-7-oxo-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylic acid
PubChem CID14442758
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Name1,2,4b-trimethyl-7-oxo-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylic acid
SMILESCC1C2CCC3=CC(=O)C=CC3(C)C2CCC1(C)C(=O)O
InChIInChI=1S/C18H24O3/c1-11-14-5-4-12-10-13(19)6-8-18(12,3)15(14)7-9-17(11,2)16(20)21/h6,8,10-11,14-15H,4-5,7,9H2,1-3H3,(H,20,21)
InChIKeyYQCXFQRUVLISPY-UHFFFAOYSA-N
XLogP3.61
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2,4b-trimethyl-7-oxo-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylic acid?
The IUPAC name of 1,2,4b-trimethyl-7-oxo-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylic acid (CID 14442758) is 1,2,4b-trimethyl-7-oxo-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylic acid.
What is the SMILES notation for 1,2,4b-trimethyl-7-oxo-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylic acid?
The canonical SMILES for 1,2,4b-trimethyl-7-oxo-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylic acid is CC1C2CCC3=CC(=O)C=CC3(C)C2CCC1(C)C(=O)O.
What is the InChIKey of 1,2,4b-trimethyl-7-oxo-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylic acid?
The InChIKey is YQCXFQRUVLISPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O3/c1-11-14-5-4-12-10-13(19)6-8-18(12,3)15(14)7-9-17(11,2)16(20)21/h6,8,10-11,14-15H,4-5,7,9H2,1-3H3,(H,20,21).
What are the key properties of 1,2,4b-trimethyl-7-oxo-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylic acid?
1,2,4b-trimethyl-7-oxo-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylic acid has a molecular weight of 288.39 g/mol, XLogP of 3.61, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4b-trimethyl-7-oxo-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylic acid is sourced from PubChem (CID 14442758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).