methyl (2E)-2-[(2R,4aS,10aR)-2-cyano-7-methoxy-2-methyl-9-oxo-4,4a,10,10a-tetrahydro-3H-phenanthren-1-ylidene]acetate

C20H21NO4 — CID 125180781

IUPACmethyl (2E)-2-[(2R,4aS,10aR)-2-cyano-7-methoxy-2-methyl-9-oxo-4,4a,10,10a-tetrahydro-3H-phenanthren-1-ylidene]acetate
SMILESCOC(=O)/C=C1\[C@@H]2CC(=O)c3cc(OC)ccc3[C@H]2CC[C@@]1(C)C#N
InChIInChI=1S/C20H21NO4/c1-20(11-21)7-6-14-13-5-4-12(24-2)8-16(13)18(22)9-15(14)17(20)10-19(23)25-3/h4-5,8,10,14-15H,6-7,9H2,1-3H3/b17-10+/t14-,15-,20+/m1/s1
InChIKeyWUKJWSATQLGIGS-XUZRFLIGSA-N
MW339.39 g/mol
LogP3.40
Rot. Bonds2

About methyl (2E)-2-[(2R,4aS,10aR)-2-cyano-7-methoxy-2-methyl-9-oxo-4,4a,10,10a-tetrahydro-3H-phenanthren-1-ylidene]acetate

methyl (2E)-2-[(2R,4aS,10aR)-2-cyano-7-methoxy-2-methyl-9-oxo-4,4a,10,10a-tetrahydro-3H-phenanthren-1-ylidene]acetate (PubChem CID 125180781) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is methyl (2E)-2-[(2R,4aS,10aR)-2-cyano-7-methoxy-2-methyl-9-oxo-4,4a,10,10a-tetrahydro-3H-phenanthren-1-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(2R,4aS,10aR)-2-cyano-7-methoxy-2-methyl-9-oxo-4,4a,10,10a-tetrahydro-3H-phenanthren-1-ylidene]acetate
PubChem CID125180781
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Namemethyl (2E)-2-[(2R,4aS,10aR)-2-cyano-7-methoxy-2-methyl-9-oxo-4,4a,10,10a-tetrahydro-3H-phenanthren-1-ylidene]acetate
SMILESCOC(=O)/C=C1\[C@@H]2CC(=O)c3cc(OC)ccc3[C@H]2CC[C@@]1(C)C#N
InChIInChI=1S/C20H21NO4/c1-20(11-21)7-6-14-13-5-4-12(24-2)8-16(13)18(22)9-15(14)17(20)10-19(23)25-3/h4-5,8,10,14-15H,6-7,9H2,1-3H3/b17-10+/t14-,15-,20+/m1/s1
InChIKeyWUKJWSATQLGIGS-XUZRFLIGSA-N
XLogP3.40
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (2E)-2-[(2R,4aS,10aR)-2-cyano-7-methoxy-2-methyl-9-oxo-4,4a,10,10a-tetrahydro-3H-phenanthren-1-ylidene]acetate with MolForge

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Related Compounds

methyl (1E,2S,4aR,10aR)-7-methoxy-1-(2-methoxy-2-oxoethylidene)-2-methyl-3,4,4a,9,10,10a-hexahydrophenanthrene-2-carboxylate
CID 35580927
5-methoxy-N-methyl-3-oxo-1,2-dihydroindene-1-carboxamide
CID 82158652
3-bromo-6-methoxy-2,3-dihydroinden-1-one
CID 23250652
methyl 6-methoxy-4-oxo-2,3-dihydro-1H-naphthalene-1-carboxylate
CID 146174124
2-[3-cyano-6-(4-methoxyphenyl)-3-methyl-2-oxocyclohexyl]acetic acid
CID 70198080
[(13S,17S)-3-acetyloxy-13-methyl-6-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl] acetate
CID 59780431
8-methoxy-1,2,3,3a,4,9b-hexahydrocyclopenta[a]naphthalen-5-one
CID 66652045
methyl (1R,10aR)-7-methoxy-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
CID 44726313
(13-methyl-6-oxo-3-pentanoyloxy-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl) pentanoate
CID 167996275
(1R,2S,5S,6R,9S,12S)-5-hydroxy-16-methoxy-5,9-dimethylpentacyclo[10.8.0.02,6.02,9.013,18]icosa-13(18),14,16-trien-8-one
CID 10594293
2-iodo-1-(2-iodo-4-methoxy-3,3,5,5-tetramethylcyclohexyl)-4-methoxybenzene
CID 70228376
[(8R,9S,13S,14S,17S)-17-(2,2-dimethylpropanoyloxy)-13-methyl-6-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl]oxymethyl 2,2-dimethylpropanoate
CID 54057854

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(2R,4aS,10aR)-2-cyano-7-methoxy-2-methyl-9-oxo-4,4a,10,10a-tetrahydro-3H-phenanthren-1-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[(2R,4aS,10aR)-2-cyano-7-methoxy-2-methyl-9-oxo-4,4a,10,10a-tetrahydro-3H-phenanthren-1-ylidene]acetate (CID 125180781) is methyl (2E)-2-[(2R,4aS,10aR)-2-cyano-7-methoxy-2-methyl-9-oxo-4,4a,10,10a-tetrahydro-3H-phenanthren-1-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[(2R,4aS,10aR)-2-cyano-7-methoxy-2-methyl-9-oxo-4,4a,10,10a-tetrahydro-3H-phenanthren-1-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(2R,4aS,10aR)-2-cyano-7-methoxy-2-methyl-9-oxo-4,4a,10,10a-tetrahydro-3H-phenanthren-1-ylidene]acetate is COC(=O)/C=C1\[C@@H]2CC(=O)c3cc(OC)ccc3[C@H]2CC[C@@]1(C)C#N.
What is the InChIKey of methyl (2E)-2-[(2R,4aS,10aR)-2-cyano-7-methoxy-2-methyl-9-oxo-4,4a,10,10a-tetrahydro-3H-phenanthren-1-ylidene]acetate?
The InChIKey is WUKJWSATQLGIGS-XUZRFLIGSA-N. The full InChI is InChI=1S/C20H21NO4/c1-20(11-21)7-6-14-13-5-4-12(24-2)8-16(13)18(22)9-15(14)17(20)10-19(23)25-3/h4-5,8,10,14-15H,6-7,9H2,1-3H3/b17-10+/t14-,15-,20+/m1/s1.
What are the key properties of methyl (2E)-2-[(2R,4aS,10aR)-2-cyano-7-methoxy-2-methyl-9-oxo-4,4a,10,10a-tetrahydro-3H-phenanthren-1-ylidene]acetate?
methyl (2E)-2-[(2R,4aS,10aR)-2-cyano-7-methoxy-2-methyl-9-oxo-4,4a,10,10a-tetrahydro-3H-phenanthren-1-ylidene]acetate has a molecular weight of 339.39 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(2R,4aS,10aR)-2-cyano-7-methoxy-2-methyl-9-oxo-4,4a,10,10a-tetrahydro-3H-phenanthren-1-ylidene]acetate is sourced from PubChem (CID 125180781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).