methyl (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-oxo-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate

C18H26O3 — CID 14413654

IUPACmethyl (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-oxo-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]3CCC(=O)C=C3CC[C@H]21
InChIInChI=1S/C18H26O3/c1-17-9-4-10-18(2,16(20)21-3)15(17)8-5-12-11-13(19)6-7-14(12)17/h11,14-15H,4-10H2,1-3H3/t14-,15-,17-,18-/m1/s1
InChIKeyZSISCNCQVRABBK-JOCBIADPSA-N
MW290.40 g/mol
LogP3.67
Rot. Bonds1

About methyl (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-oxo-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate

methyl (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-oxo-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate (PubChem CID 14413654) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is methyl (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-oxo-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-oxo-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
PubChem CID14413654
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Namemethyl (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-oxo-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]3CCC(=O)C=C3CC[C@H]21
InChIInChI=1S/C18H26O3/c1-17-9-4-10-18(2,16(20)21-3)15(17)8-5-12-11-13(19)6-7-14(12)17/h11,14-15H,4-10H2,1-3H3/t14-,15-,17-,18-/m1/s1
InChIKeyZSISCNCQVRABBK-JOCBIADPSA-N
XLogP3.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-oxo-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-oxo-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate?
The IUPAC name of methyl (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-oxo-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate (CID 14413654) is methyl (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-oxo-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate.
What is the SMILES notation for methyl (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-oxo-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate?
The canonical SMILES for methyl (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-oxo-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate is COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]3CCC(=O)C=C3CC[C@H]21.
What is the InChIKey of methyl (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-oxo-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate?
The InChIKey is ZSISCNCQVRABBK-JOCBIADPSA-N. The full InChI is InChI=1S/C18H26O3/c1-17-9-4-10-18(2,16(20)21-3)15(17)8-5-12-11-13(19)6-7-14(12)17/h11,14-15H,4-10H2,1-3H3/t14-,15-,17-,18-/m1/s1.
What are the key properties of methyl (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-oxo-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate?
methyl (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-oxo-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate has a molecular weight of 290.40 g/mol, XLogP of 3.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-oxo-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate is sourced from PubChem (CID 14413654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).