methyl (1R,10aR)-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate

C18H22O3 — CID 12699393

IUPACmethyl (1R,10aR)-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
SMILESCOC(=O)[C@]1(C)CCCC2(C)c3ccccc3C(=O)C[C@H]21
InChIInChI=1S/C18H22O3/c1-17-9-6-10-18(2,16(20)21-3)15(17)11-14(19)12-7-4-5-8-13(12)17/h4-5,7-8,15H,6,9-11H2,1-3H3/t15-,17?,18-/m1/s1
InChIKeyVLZCYMUKCICBKI-NEBWYHTOSA-N
MW286.37 g/mol
LogP3.51
Rot. Bonds1

About methyl (1R,10aR)-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate

methyl (1R,10aR)-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate (PubChem CID 12699393) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is methyl (1R,10aR)-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,10aR)-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
PubChem CID12699393
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Namemethyl (1R,10aR)-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
SMILESCOC(=O)[C@]1(C)CCCC2(C)c3ccccc3C(=O)C[C@H]21
InChIInChI=1S/C18H22O3/c1-17-9-6-10-18(2,16(20)21-3)15(17)11-14(19)12-7-4-5-8-13(12)17/h4-5,7-8,15H,6,9-11H2,1-3H3/t15-,17?,18-/m1/s1
InChIKeyVLZCYMUKCICBKI-NEBWYHTOSA-N
XLogP3.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (1R,10aR)-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-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 (1R,10aR)-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate?
The IUPAC name of methyl (1R,10aR)-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate (CID 12699393) is methyl (1R,10aR)-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate.
What is the SMILES notation for methyl (1R,10aR)-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate?
The canonical SMILES for methyl (1R,10aR)-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate is COC(=O)[C@]1(C)CCCC2(C)c3ccccc3C(=O)C[C@H]21.
What is the InChIKey of methyl (1R,10aR)-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate?
The InChIKey is VLZCYMUKCICBKI-NEBWYHTOSA-N. The full InChI is InChI=1S/C18H22O3/c1-17-9-6-10-18(2,16(20)21-3)15(17)11-14(19)12-7-4-5-8-13(12)17/h4-5,7-8,15H,6,9-11H2,1-3H3/t15-,17?,18-/m1/s1.
What are the key properties of methyl (1R,10aR)-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate?
methyl (1R,10aR)-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate has a molecular weight of 286.37 g/mol, XLogP of 3.51, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,10aR)-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate is sourced from PubChem (CID 12699393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).