methyl (1S,4aR)-9-hydroxyimino-6-methoxy-1,4a-dimethyl-3,4-dihydro-2H-phenanthrene-1-carboxylate

C19H23NO4 — CID 5275730

IUPACmethyl (1S,4aR)-9-hydroxyimino-6-methoxy-1,4a-dimethyl-3,4-dihydro-2H-phenanthrene-1-carboxylate
SMILESCOC(=O)[C@@]1(C)CCC[C@@]2(C)C1=CC(=NO)c1ccc(OC)cc12
InChIInChI=1S/C19H23NO4/c1-18-8-5-9-19(2,17(21)24-4)16(18)11-15(20-22)13-7-6-12(23-3)10-14(13)18/h6-7,10-11,22H,5,8-9H2,1-4H3/t18-,19+/m1/s1
InChIKeyXNTZTUZAOUDVDK-MOPGFXCFSA-N
MW329.40 g/mol
LogP3.43
Rot. Bonds2

About methyl (1S,4aR)-9-hydroxyimino-6-methoxy-1,4a-dimethyl-3,4-dihydro-2H-phenanthrene-1-carboxylate

methyl (1S,4aR)-9-hydroxyimino-6-methoxy-1,4a-dimethyl-3,4-dihydro-2H-phenanthrene-1-carboxylate (PubChem CID 5275730) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is methyl (1S,4aR)-9-hydroxyimino-6-methoxy-1,4a-dimethyl-3,4-dihydro-2H-phenanthrene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4aR)-9-hydroxyimino-6-methoxy-1,4a-dimethyl-3,4-dihydro-2H-phenanthrene-1-carboxylate
PubChem CID5275730
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Namemethyl (1S,4aR)-9-hydroxyimino-6-methoxy-1,4a-dimethyl-3,4-dihydro-2H-phenanthrene-1-carboxylate
SMILESCOC(=O)[C@@]1(C)CCC[C@@]2(C)C1=CC(=NO)c1ccc(OC)cc12
InChIInChI=1S/C19H23NO4/c1-18-8-5-9-19(2,17(21)24-4)16(18)11-15(20-22)13-7-6-12(23-3)10-14(13)18/h6-7,10-11,22H,5,8-9H2,1-4H3/t18-,19+/m1/s1
InChIKeyXNTZTUZAOUDVDK-MOPGFXCFSA-N
XLogP3.43
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,4aR)-9-hydroxyimino-6-methoxy-1,4a-dimethyl-3,4-dihydro-2H-phenanthrene-1-carboxylate?
The IUPAC name of methyl (1S,4aR)-9-hydroxyimino-6-methoxy-1,4a-dimethyl-3,4-dihydro-2H-phenanthrene-1-carboxylate (CID 5275730) is methyl (1S,4aR)-9-hydroxyimino-6-methoxy-1,4a-dimethyl-3,4-dihydro-2H-phenanthrene-1-carboxylate.
What is the SMILES notation for methyl (1S,4aR)-9-hydroxyimino-6-methoxy-1,4a-dimethyl-3,4-dihydro-2H-phenanthrene-1-carboxylate?
The canonical SMILES for methyl (1S,4aR)-9-hydroxyimino-6-methoxy-1,4a-dimethyl-3,4-dihydro-2H-phenanthrene-1-carboxylate is COC(=O)[C@@]1(C)CCC[C@@]2(C)C1=CC(=NO)c1ccc(OC)cc12.
What is the InChIKey of methyl (1S,4aR)-9-hydroxyimino-6-methoxy-1,4a-dimethyl-3,4-dihydro-2H-phenanthrene-1-carboxylate?
The InChIKey is XNTZTUZAOUDVDK-MOPGFXCFSA-N. The full InChI is InChI=1S/C19H23NO4/c1-18-8-5-9-19(2,17(21)24-4)16(18)11-15(20-22)13-7-6-12(23-3)10-14(13)18/h6-7,10-11,22H,5,8-9H2,1-4H3/t18-,19+/m1/s1.
What are the key properties of methyl (1S,4aR)-9-hydroxyimino-6-methoxy-1,4a-dimethyl-3,4-dihydro-2H-phenanthrene-1-carboxylate?
methyl (1S,4aR)-9-hydroxyimino-6-methoxy-1,4a-dimethyl-3,4-dihydro-2H-phenanthrene-1-carboxylate has a molecular weight of 329.40 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4aR)-9-hydroxyimino-6-methoxy-1,4a-dimethyl-3,4-dihydro-2H-phenanthrene-1-carboxylate is sourced from PubChem (CID 5275730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).