methyl (1R,4aR,4bS,8aR,10aR)-1,4a,8-trimethyl-6-oxo-3,4,4b,5,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate

C19H28O3 — CID 118722627

IUPACmethyl (1R,4aR,4bS,8aR,10aR)-1,4a,8-trimethyl-6-oxo-3,4,4b,5,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1CC[C@H]1C(C)=CC(=O)C[C@@H]12
InChIInChI=1S/C19H28O3/c1-12-10-13(20)11-15-14(12)6-7-16-18(15,2)8-5-9-19(16,3)17(21)22-4/h10,14-16H,5-9,11H2,1-4H3/t14-,15-,16+,18+,19+/m0/s1
InChIKeyIBZUDILJFPZHNQ-AEXBHSQCSA-N
MW304.43 g/mol
LogP3.92
Rot. Bonds1

About methyl (1R,4aR,4bS,8aR,10aR)-1,4a,8-trimethyl-6-oxo-3,4,4b,5,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate

methyl (1R,4aR,4bS,8aR,10aR)-1,4a,8-trimethyl-6-oxo-3,4,4b,5,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate (PubChem CID 118722627) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is methyl (1R,4aR,4bS,8aR,10aR)-1,4a,8-trimethyl-6-oxo-3,4,4b,5,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4aR,4bS,8aR,10aR)-1,4a,8-trimethyl-6-oxo-3,4,4b,5,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
PubChem CID118722627
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Namemethyl (1R,4aR,4bS,8aR,10aR)-1,4a,8-trimethyl-6-oxo-3,4,4b,5,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1CC[C@H]1C(C)=CC(=O)C[C@@H]12
InChIInChI=1S/C19H28O3/c1-12-10-13(20)11-15-14(12)6-7-16-18(15,2)8-5-9-19(16,3)17(21)22-4/h10,14-16H,5-9,11H2,1-4H3/t14-,15-,16+,18+,19+/m0/s1
InChIKeyIBZUDILJFPZHNQ-AEXBHSQCSA-N
XLogP3.92
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 ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (1R,4aR,4bS,8aR,10aR)-1,4a,8-trimethyl-6-oxo-3,4,4b,5,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,4aR,4bS,8aR,10aR)-1,4a,8-trimethyl-6-oxo-3,4,4b,5,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate?
The IUPAC name of methyl (1R,4aR,4bS,8aR,10aR)-1,4a,8-trimethyl-6-oxo-3,4,4b,5,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate (CID 118722627) is methyl (1R,4aR,4bS,8aR,10aR)-1,4a,8-trimethyl-6-oxo-3,4,4b,5,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate.
What is the SMILES notation for methyl (1R,4aR,4bS,8aR,10aR)-1,4a,8-trimethyl-6-oxo-3,4,4b,5,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate?
The canonical SMILES for methyl (1R,4aR,4bS,8aR,10aR)-1,4a,8-trimethyl-6-oxo-3,4,4b,5,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate is COC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1CC[C@H]1C(C)=CC(=O)C[C@@H]12.
What is the InChIKey of methyl (1R,4aR,4bS,8aR,10aR)-1,4a,8-trimethyl-6-oxo-3,4,4b,5,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate?
The InChIKey is IBZUDILJFPZHNQ-AEXBHSQCSA-N. The full InChI is InChI=1S/C19H28O3/c1-12-10-13(20)11-15-14(12)6-7-16-18(15,2)8-5-9-19(16,3)17(21)22-4/h10,14-16H,5-9,11H2,1-4H3/t14-,15-,16+,18+,19+/m0/s1.
What are the key properties of methyl (1R,4aR,4bS,8aR,10aR)-1,4a,8-trimethyl-6-oxo-3,4,4b,5,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate?
methyl (1R,4aR,4bS,8aR,10aR)-1,4a,8-trimethyl-6-oxo-3,4,4b,5,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate has a molecular weight of 304.43 g/mol, XLogP of 3.92, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4aR,4bS,8aR,10aR)-1,4a,8-trimethyl-6-oxo-3,4,4b,5,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate is sourced from PubChem (CID 118722627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).