methyl 2,4b-dimethyl-7-oxo-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylate

C18H24O3 — CID 14442760

IUPACmethyl 2,4b-dimethyl-7-oxo-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylate
SMILESCOC(=O)C1(C)CCC2C(CCC3=CC(=O)C=CC32C)C1
InChIInChI=1S/C18H24O3/c1-17(16(20)21-3)8-7-15-12(11-17)4-5-13-10-14(19)6-9-18(13,15)2/h6,9-10,12,15H,4-5,7-8,11H2,1-3H3
InChIKeyJFPRTDXRHXOBRN-UHFFFAOYSA-N
MW288.39 g/mol
LogP3.45
Rot. Bonds1

About methyl 2,4b-dimethyl-7-oxo-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylate

methyl 2,4b-dimethyl-7-oxo-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylate (PubChem CID 14442760) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is methyl 2,4b-dimethyl-7-oxo-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylate.

Molecular Properties

Compound Namemethyl 2,4b-dimethyl-7-oxo-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylate
PubChem CID14442760
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Namemethyl 2,4b-dimethyl-7-oxo-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylate
SMILESCOC(=O)C1(C)CCC2C(CCC3=CC(=O)C=CC32C)C1
InChIInChI=1S/C18H24O3/c1-17(16(20)21-3)8-7-15-12(11-17)4-5-13-10-14(19)6-9-18(13,15)2/h6,9-10,12,15H,4-5,7-8,11H2,1-3H3
InChIKeyJFPRTDXRHXOBRN-UHFFFAOYSA-N
XLogP3.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2,4b-dimethyl-7-oxo-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2,4b-dimethyl-7-oxo-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylate?
The IUPAC name of methyl 2,4b-dimethyl-7-oxo-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylate (CID 14442760) is methyl 2,4b-dimethyl-7-oxo-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylate.
What is the SMILES notation for methyl 2,4b-dimethyl-7-oxo-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylate?
The canonical SMILES for methyl 2,4b-dimethyl-7-oxo-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylate is COC(=O)C1(C)CCC2C(CCC3=CC(=O)C=CC32C)C1.
What is the InChIKey of methyl 2,4b-dimethyl-7-oxo-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylate?
The InChIKey is JFPRTDXRHXOBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O3/c1-17(16(20)21-3)8-7-15-12(11-17)4-5-13-10-14(19)6-9-18(13,15)2/h6,9-10,12,15H,4-5,7-8,11H2,1-3H3.
What are the key properties of methyl 2,4b-dimethyl-7-oxo-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylate?
methyl 2,4b-dimethyl-7-oxo-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylate has a molecular weight of 288.39 g/mol, XLogP of 3.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4b-dimethyl-7-oxo-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylate is sourced from PubChem (CID 14442760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).