methyl (1R,10aR)-7-methoxy-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate

C19H24O4 — CID 44726313

IUPACmethyl (1R,10aR)-7-methoxy-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
SMILESCOC(=O)[C@]1(C)CCCC2(C)c3ccc(OC)cc3C(=O)C[C@H]21
InChIInChI=1S/C19H24O4/c1-18-8-5-9-19(2,17(21)23-4)16(18)11-15(20)13-10-12(22-3)6-7-14(13)18/h6-7,10,16H,5,8-9,11H2,1-4H3/t16-,18?,19-/m1/s1
InChIKeyILLXZXDZDBAZCO-LPZUGFHBSA-N
MW316.40 g/mol
LogP3.52
Rot. Bonds2

About methyl (1R,10aR)-7-methoxy-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate

methyl (1R,10aR)-7-methoxy-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate (PubChem CID 44726313) has the molecular formula C19H24O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is methyl (1R,10aR)-7-methoxy-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,10aR)-7-methoxy-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
PubChem CID44726313
Molecular FormulaC19H24O4
Molecular Weight316.40 g/mol
Exact Mass316.17
IUPAC Namemethyl (1R,10aR)-7-methoxy-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
SMILESCOC(=O)[C@]1(C)CCCC2(C)c3ccc(OC)cc3C(=O)C[C@H]21
InChIInChI=1S/C19H24O4/c1-18-8-5-9-19(2,17(21)23-4)16(18)11-15(20)13-10-12(22-3)6-7-14(13)18/h6-7,10,16H,5,8-9,11H2,1-4H3/t16-,18?,19-/m1/s1
InChIKeyILLXZXDZDBAZCO-LPZUGFHBSA-N
XLogP3.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (1R,10aR)-7-methoxy-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,10aR)-7-methoxy-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate?
The IUPAC name of methyl (1R,10aR)-7-methoxy-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate (CID 44726313) is methyl (1R,10aR)-7-methoxy-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate.
What is the SMILES notation for methyl (1R,10aR)-7-methoxy-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate?
The canonical SMILES for methyl (1R,10aR)-7-methoxy-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate is COC(=O)[C@]1(C)CCCC2(C)c3ccc(OC)cc3C(=O)C[C@H]21.
What is the InChIKey of methyl (1R,10aR)-7-methoxy-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate?
The InChIKey is ILLXZXDZDBAZCO-LPZUGFHBSA-N. The full InChI is InChI=1S/C19H24O4/c1-18-8-5-9-19(2,17(21)23-4)16(18)11-15(20)13-10-12(22-3)6-7-14(13)18/h6-7,10,16H,5,8-9,11H2,1-4H3/t16-,18?,19-/m1/s1.
What are the key properties of methyl (1R,10aR)-7-methoxy-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate?
methyl (1R,10aR)-7-methoxy-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate has a molecular weight of 316.40 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,10aR)-7-methoxy-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate is sourced from PubChem (CID 44726313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).