methyl 9-hydroxy-7-(2-methoxy-2-oxoethylidene)-1,4a,8-trimethyl-10-oxo-2,3,4,4b,5,6,8,8a,9,10a-decahydrophenanthrene-1-carboxylate

C22H32O6 — CID 162985316

IUPACmethyl 9-hydroxy-7-(2-methoxy-2-oxoethylidene)-1,4a,8-trimethyl-10-oxo-2,3,4,4b,5,6,8,8a,9,10a-decahydrophenanthrene-1-carboxylate
SMILESCOC(=O)C=C1CCC2C(C1C)C(O)C(=O)C1C(C)(C(=O)OC)CCCC21C
InChIInChI=1S/C22H32O6/c1-12-13(11-15(23)27-4)7-8-14-16(12)17(24)18(25)19-21(14,2)9-6-10-22(19,3)20(26)28-5/h11-12,14,16-17,19,24H,6-10H2,1-5H3
InChIKeyRRPIJHDEEYGWIX-UHFFFAOYSA-N
MW392.49 g/mol
LogP2.68
Rot. Bonds2

About methyl 9-hydroxy-7-(2-methoxy-2-oxoethylidene)-1,4a,8-trimethyl-10-oxo-2,3,4,4b,5,6,8,8a,9,10a-decahydrophenanthrene-1-carboxylate

methyl 9-hydroxy-7-(2-methoxy-2-oxoethylidene)-1,4a,8-trimethyl-10-oxo-2,3,4,4b,5,6,8,8a,9,10a-decahydrophenanthrene-1-carboxylate (PubChem CID 162985316) has the molecular formula C22H32O6 and a molecular weight of 392.49 g/mol. Its IUPAC name is methyl 9-hydroxy-7-(2-methoxy-2-oxoethylidene)-1,4a,8-trimethyl-10-oxo-2,3,4,4b,5,6,8,8a,9,10a-decahydrophenanthrene-1-carboxylate.

Molecular Properties

Compound Namemethyl 9-hydroxy-7-(2-methoxy-2-oxoethylidene)-1,4a,8-trimethyl-10-oxo-2,3,4,4b,5,6,8,8a,9,10a-decahydrophenanthrene-1-carboxylate
PubChem CID162985316
Molecular FormulaC22H32O6
Molecular Weight392.49 g/mol
Exact Mass392.22
IUPAC Namemethyl 9-hydroxy-7-(2-methoxy-2-oxoethylidene)-1,4a,8-trimethyl-10-oxo-2,3,4,4b,5,6,8,8a,9,10a-decahydrophenanthrene-1-carboxylate
SMILESCOC(=O)C=C1CCC2C(C1C)C(O)C(=O)C1C(C)(C(=O)OC)CCCC21C
InChIInChI=1S/C22H32O6/c1-12-13(11-15(23)27-4)7-8-14-16(12)17(24)18(25)19-21(14,2)9-6-10-22(19,3)20(26)28-5/h11-12,14,16-17,19,24H,6-10H2,1-5H3
InChIKeyRRPIJHDEEYGWIX-UHFFFAOYSA-N
XLogP2.68
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 9-hydroxy-7-(2-methoxy-2-oxoethylidene)-1,4a,8-trimethyl-10-oxo-2,3,4,4b,5,6,8,8a,9,10a-decahydrophenanthrene-1-carboxylate with MolForge

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Related Compounds

methyl 9-hydroxy-7-[2-[2-hydroxyethyl(methyl)amino]-2-oxoethylidene]-1,4a,8-trimethyl-10-oxo-2,3,4,4b,5,6,8,8a,9,10a-decahydrophenanthrene-1-carboxylate
CID 162977894
methyl (7Z)-9-hydroxy-1,4a,8-trimethyl-7-[2-[2-(methylamino)ethoxy]-2-oxoethylidene]-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate
CID 6385691
methyl (1S,4aS,4bS,8R,8aS,9S,10aR)-9-hydroxy-1,4a,8-trimethyl-7-[2-[2-(methylamino)ethoxy]-2-oxoethylidene]-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate
CID 162955659
methyl (1S,4aR,4bS,8R,8aR,10aR)-1,4a,8-trimethyl-7-[2-[2-(methylamino)ethoxy]-2-oxoethylidene]-9,10-dioxo-3,4,4b,5,6,8,8a,10a-octahydro-2H-phenanthrene-1-carboxylate
CID 163058344
methyl (1R,2S,4aR,4bS,7E,8R,8aS,9R,10aR)-9-hydroxy-1,4a,8-trimethyl-7-[2-[2-(methylamino)ethoxy]-2-oxoethylidene]-10-oxo-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,4b,5,6,8,8a,9,10a-decahydrophenanthrene-1-carboxylate
CID 10393995
methyl (1S,4aS,4bS,7E,8R,8aR,10aR)-7-[2-[2-(dimethylamino)ethoxy]-2-oxoethylidene]-1,4a,8-trimethyl-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthrene-1-carboxylate
CID 163191166
methyl (1R,2S,4aR,4bS,7E,8R,8aS,9S,10aR)-2,9-dihydroxy-1,4a,8-trimethyl-7-[2-[2-(methylamino)ethoxy]-2-oxoethylidene]-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate
CID 163194882
methyl 1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,4b,5,6,8a,10,10a-octahydro-2H-phenanthrene-1-carboxylate
CID 73193532
methyl 2,10-dihydroxy-7-[2-(2-hydroxyethylamino)-2-oxoethylidene]-1,4a,8-trimethyl-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthrene-1-carboxylate
CID 75291366
methyl 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthrene-1-carboxylate
CID 578287
2-(dimethylamino)ethyl (2E)-2-[(1R,4aR,4bR,7S,8aR,10S,10aR)-7,10-dihydroxy-1,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-2-ylidene]acetate
CID 162959779
methyl (1R,4aR,4bS,8aS,10aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate
CID 22296184

Frequently Asked Questions

What is the IUPAC name of methyl 9-hydroxy-7-(2-methoxy-2-oxoethylidene)-1,4a,8-trimethyl-10-oxo-2,3,4,4b,5,6,8,8a,9,10a-decahydrophenanthrene-1-carboxylate?
The IUPAC name of methyl 9-hydroxy-7-(2-methoxy-2-oxoethylidene)-1,4a,8-trimethyl-10-oxo-2,3,4,4b,5,6,8,8a,9,10a-decahydrophenanthrene-1-carboxylate (CID 162985316) is methyl 9-hydroxy-7-(2-methoxy-2-oxoethylidene)-1,4a,8-trimethyl-10-oxo-2,3,4,4b,5,6,8,8a,9,10a-decahydrophenanthrene-1-carboxylate.
What is the SMILES notation for methyl 9-hydroxy-7-(2-methoxy-2-oxoethylidene)-1,4a,8-trimethyl-10-oxo-2,3,4,4b,5,6,8,8a,9,10a-decahydrophenanthrene-1-carboxylate?
The canonical SMILES for methyl 9-hydroxy-7-(2-methoxy-2-oxoethylidene)-1,4a,8-trimethyl-10-oxo-2,3,4,4b,5,6,8,8a,9,10a-decahydrophenanthrene-1-carboxylate is COC(=O)C=C1CCC2C(C1C)C(O)C(=O)C1C(C)(C(=O)OC)CCCC21C.
What is the InChIKey of methyl 9-hydroxy-7-(2-methoxy-2-oxoethylidene)-1,4a,8-trimethyl-10-oxo-2,3,4,4b,5,6,8,8a,9,10a-decahydrophenanthrene-1-carboxylate?
The InChIKey is RRPIJHDEEYGWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O6/c1-12-13(11-15(23)27-4)7-8-14-16(12)17(24)18(25)19-21(14,2)9-6-10-22(19,3)20(26)28-5/h11-12,14,16-17,19,24H,6-10H2,1-5H3.
What are the key properties of methyl 9-hydroxy-7-(2-methoxy-2-oxoethylidene)-1,4a,8-trimethyl-10-oxo-2,3,4,4b,5,6,8,8a,9,10a-decahydrophenanthrene-1-carboxylate?
methyl 9-hydroxy-7-(2-methoxy-2-oxoethylidene)-1,4a,8-trimethyl-10-oxo-2,3,4,4b,5,6,8,8a,9,10a-decahydrophenanthrene-1-carboxylate has a molecular weight of 392.49 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-hydroxy-7-(2-methoxy-2-oxoethylidene)-1,4a,8-trimethyl-10-oxo-2,3,4,4b,5,6,8,8a,9,10a-decahydrophenanthrene-1-carboxylate is sourced from PubChem (CID 162985316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).