methyl (8aS,10aR)-1,1,4a-trimethyl-2-oxo-3,4,6,7,8,9,10,10a-octahydrophenanthrene-8a-carboxylate

C19H28O3 — CID 70672414

IUPACmethyl (8aS,10aR)-1,1,4a-trimethyl-2-oxo-3,4,6,7,8,9,10,10a-octahydrophenanthrene-8a-carboxylate
SMILESCOC(=O)[C@]12CCCC=C1C1(C)CCC(=O)C(C)(C)[C@@H]1CC2
InChIInChI=1S/C19H28O3/c1-17(2)13-8-12-19(16(21)22-4)10-6-5-7-14(19)18(13,3)11-9-15(17)20/h7,13H,5-6,8-12H2,1-4H3/t13-,18?,19-/m0/s1
InChIKeySUNAOMXQZOXPCL-IMWIMMFESA-N
MW304.43 g/mol
LogP4.06
Rot. Bonds1

About methyl (8aS,10aR)-1,1,4a-trimethyl-2-oxo-3,4,6,7,8,9,10,10a-octahydrophenanthrene-8a-carboxylate

methyl (8aS,10aR)-1,1,4a-trimethyl-2-oxo-3,4,6,7,8,9,10,10a-octahydrophenanthrene-8a-carboxylate (PubChem CID 70672414) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is methyl (8aS,10aR)-1,1,4a-trimethyl-2-oxo-3,4,6,7,8,9,10,10a-octahydrophenanthrene-8a-carboxylate.

Molecular Properties

Compound Namemethyl (8aS,10aR)-1,1,4a-trimethyl-2-oxo-3,4,6,7,8,9,10,10a-octahydrophenanthrene-8a-carboxylate
PubChem CID70672414
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Namemethyl (8aS,10aR)-1,1,4a-trimethyl-2-oxo-3,4,6,7,8,9,10,10a-octahydrophenanthrene-8a-carboxylate
SMILESCOC(=O)[C@]12CCCC=C1C1(C)CCC(=O)C(C)(C)[C@@H]1CC2
InChIInChI=1S/C19H28O3/c1-17(2)13-8-12-19(16(21)22-4)10-6-5-7-14(19)18(13,3)11-9-15(17)20/h7,13H,5-6,8-12H2,1-4H3/t13-,18?,19-/m0/s1
InChIKeySUNAOMXQZOXPCL-IMWIMMFESA-N
XLogP4.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (8aS,10aR)-1,1,4a-trimethyl-2-oxo-3,4,6,7,8,9,10,10a-octahydrophenanthrene-8a-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 (8aS,10aR)-1,1,4a-trimethyl-2-oxo-3,4,6,7,8,9,10,10a-octahydrophenanthrene-8a-carboxylate?
The IUPAC name of methyl (8aS,10aR)-1,1,4a-trimethyl-2-oxo-3,4,6,7,8,9,10,10a-octahydrophenanthrene-8a-carboxylate (CID 70672414) is methyl (8aS,10aR)-1,1,4a-trimethyl-2-oxo-3,4,6,7,8,9,10,10a-octahydrophenanthrene-8a-carboxylate.
What is the SMILES notation for methyl (8aS,10aR)-1,1,4a-trimethyl-2-oxo-3,4,6,7,8,9,10,10a-octahydrophenanthrene-8a-carboxylate?
The canonical SMILES for methyl (8aS,10aR)-1,1,4a-trimethyl-2-oxo-3,4,6,7,8,9,10,10a-octahydrophenanthrene-8a-carboxylate is COC(=O)[C@]12CCCC=C1C1(C)CCC(=O)C(C)(C)[C@@H]1CC2.
What is the InChIKey of methyl (8aS,10aR)-1,1,4a-trimethyl-2-oxo-3,4,6,7,8,9,10,10a-octahydrophenanthrene-8a-carboxylate?
The InChIKey is SUNAOMXQZOXPCL-IMWIMMFESA-N. The full InChI is InChI=1S/C19H28O3/c1-17(2)13-8-12-19(16(21)22-4)10-6-5-7-14(19)18(13,3)11-9-15(17)20/h7,13H,5-6,8-12H2,1-4H3/t13-,18?,19-/m0/s1.
What are the key properties of methyl (8aS,10aR)-1,1,4a-trimethyl-2-oxo-3,4,6,7,8,9,10,10a-octahydrophenanthrene-8a-carboxylate?
methyl (8aS,10aR)-1,1,4a-trimethyl-2-oxo-3,4,6,7,8,9,10,10a-octahydrophenanthrene-8a-carboxylate has a molecular weight of 304.43 g/mol, XLogP of 4.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8aS,10aR)-1,1,4a-trimethyl-2-oxo-3,4,6,7,8,9,10,10a-octahydrophenanthrene-8a-carboxylate is sourced from PubChem (CID 70672414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).