methyl 7-acetyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate

C21H32O3 — CID 14214062

IUPACmethyl 7-acetyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
SMILESCOC(=O)C1(C)CCCC2(C)C3CCC(C)(C(C)=O)C=C3CCC12
InChIInChI=1S/C21H32O3/c1-14(22)19(2)12-9-16-15(13-19)7-8-17-20(16,3)10-6-11-21(17,4)18(23)24-5/h13,16-17H,6-12H2,1-5H3
InChIKeyHYTZQDLQCNZCRI-UHFFFAOYSA-N
MW332.48 g/mol
LogP4.70
Rot. Bonds2

About methyl 7-acetyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate

methyl 7-acetyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate (PubChem CID 14214062) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is methyl 7-acetyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate.

Molecular Properties

Compound Namemethyl 7-acetyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
PubChem CID14214062
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Namemethyl 7-acetyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
SMILESCOC(=O)C1(C)CCCC2(C)C3CCC(C)(C(C)=O)C=C3CCC12
InChIInChI=1S/C21H32O3/c1-14(22)19(2)12-9-16-15(13-19)7-8-17-20(16,3)10-6-11-21(17,4)18(23)24-5/h13,16-17H,6-12H2,1-5H3
InChIKeyHYTZQDLQCNZCRI-UHFFFAOYSA-N
XLogP4.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 7-acetyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 7-acetyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate?
The IUPAC name of methyl 7-acetyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate (CID 14214062) is methyl 7-acetyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate.
What is the SMILES notation for methyl 7-acetyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate?
The canonical SMILES for methyl 7-acetyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate is COC(=O)C1(C)CCCC2(C)C3CCC(C)(C(C)=O)C=C3CCC12.
What is the InChIKey of methyl 7-acetyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate?
The InChIKey is HYTZQDLQCNZCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O3/c1-14(22)19(2)12-9-16-15(13-19)7-8-17-20(16,3)10-6-11-21(17,4)18(23)24-5/h13,16-17H,6-12H2,1-5H3.
What are the key properties of methyl 7-acetyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate?
methyl 7-acetyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate has a molecular weight of 332.48 g/mol, XLogP of 4.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-acetyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate is sourced from PubChem (CID 14214062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).