methyl (1R,4aR,4bR,7R,10aR)-1,4a-dimethyl-8-oxo-7-propan-2-yl-3,4,4b,5,6,7,10,10a-octahydro-2H-phenanthrene-1-carboxylate

C21H32O3 — CID 139096061

IUPACmethyl (1R,4aR,4bR,7R,10aR)-1,4a-dimethyl-8-oxo-7-propan-2-yl-3,4,4b,5,6,7,10,10a-octahydro-2H-phenanthrene-1-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1CC=C1C(=O)[C@@H](C(C)C)CC[C@@H]12
InChIInChI=1S/C21H32O3/c1-13(2)14-7-9-16-15(18(14)22)8-10-17-20(16,3)11-6-12-21(17,4)19(23)24-5/h8,13-14,16-17H,6-7,9-12H2,1-5H3/t14-,16+,17-,20-,21-/m1/s1
InChIKeyUZUWMJRVYPNLJX-JSRVAWGMSA-N
MW332.48 g/mol
LogP4.55
Rot. Bonds2

About methyl (1R,4aR,4bR,7R,10aR)-1,4a-dimethyl-8-oxo-7-propan-2-yl-3,4,4b,5,6,7,10,10a-octahydro-2H-phenanthrene-1-carboxylate

methyl (1R,4aR,4bR,7R,10aR)-1,4a-dimethyl-8-oxo-7-propan-2-yl-3,4,4b,5,6,7,10,10a-octahydro-2H-phenanthrene-1-carboxylate (PubChem CID 139096061) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is methyl (1R,4aR,4bR,7R,10aR)-1,4a-dimethyl-8-oxo-7-propan-2-yl-3,4,4b,5,6,7,10,10a-octahydro-2H-phenanthrene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4aR,4bR,7R,10aR)-1,4a-dimethyl-8-oxo-7-propan-2-yl-3,4,4b,5,6,7,10,10a-octahydro-2H-phenanthrene-1-carboxylate
PubChem CID139096061
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Namemethyl (1R,4aR,4bR,7R,10aR)-1,4a-dimethyl-8-oxo-7-propan-2-yl-3,4,4b,5,6,7,10,10a-octahydro-2H-phenanthrene-1-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1CC=C1C(=O)[C@@H](C(C)C)CC[C@@H]12
InChIInChI=1S/C21H32O3/c1-13(2)14-7-9-16-15(18(14)22)8-10-17-20(16,3)11-6-12-21(17,4)19(23)24-5/h8,13-14,16-17H,6-7,9-12H2,1-5H3/t14-,16+,17-,20-,21-/m1/s1
InChIKeyUZUWMJRVYPNLJX-JSRVAWGMSA-N
XLogP4.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (1R,4aR,4bR,7R,10aR)-1,4a-dimethyl-8-oxo-7-propan-2-yl-3,4,4b,5,6,7,10,10a-octahydro-2H-phenanthrene-1-carboxylate with MolForge

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Related Compounds

methyl (1S,4aS,4bS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
CID 26079670
methyl (1R,4aR,4bS,7R,10aR)-7-ethyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylate
CID 21140313
methyl (1R,4aR,4bR,6S,10aS)-6-acetyloxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
CID 162957919
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 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthrene-1-carboxylate
CID 578287
(1R,4aR,4bS,7R,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-1-carboxylic acid
CID 94855962
methyl (1R,4aR,4bR,7S,9R,10aR)-7-ethoxy-9-hydroxy-1,4a-dimethyl-7-propan-2-yl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
CID 12047559
methyl (1S,4aR,8R,8aR)-8-(hydroxymethyl)-1,4a,7,8a-tetramethyl-3,4,4b,5,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
CID 10882216
methyl 4-[[(1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-1-carbonyl]amino]benzoate
CID 70636169
methyl (1S,4aR,4bS)-1-(dihydroxymethyl)-4a-methyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
CID 18649185
methyl (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,8,9,10,10a-octahydrophenanthrene-1-carboxylate
CID 22215012
methyl (1R)-1,3-dimethyl-2-(2-oxoethyl)-3-(2-oxo-4-propan-2-ylcyclohexyl)cyclohexane-1-carboxylate
CID 5315016

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4aR,4bR,7R,10aR)-1,4a-dimethyl-8-oxo-7-propan-2-yl-3,4,4b,5,6,7,10,10a-octahydro-2H-phenanthrene-1-carboxylate?
The IUPAC name of methyl (1R,4aR,4bR,7R,10aR)-1,4a-dimethyl-8-oxo-7-propan-2-yl-3,4,4b,5,6,7,10,10a-octahydro-2H-phenanthrene-1-carboxylate (CID 139096061) is methyl (1R,4aR,4bR,7R,10aR)-1,4a-dimethyl-8-oxo-7-propan-2-yl-3,4,4b,5,6,7,10,10a-octahydro-2H-phenanthrene-1-carboxylate.
What is the SMILES notation for methyl (1R,4aR,4bR,7R,10aR)-1,4a-dimethyl-8-oxo-7-propan-2-yl-3,4,4b,5,6,7,10,10a-octahydro-2H-phenanthrene-1-carboxylate?
The canonical SMILES for methyl (1R,4aR,4bR,7R,10aR)-1,4a-dimethyl-8-oxo-7-propan-2-yl-3,4,4b,5,6,7,10,10a-octahydro-2H-phenanthrene-1-carboxylate is COC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1CC=C1C(=O)[C@@H](C(C)C)CC[C@@H]12.
What is the InChIKey of methyl (1R,4aR,4bR,7R,10aR)-1,4a-dimethyl-8-oxo-7-propan-2-yl-3,4,4b,5,6,7,10,10a-octahydro-2H-phenanthrene-1-carboxylate?
The InChIKey is UZUWMJRVYPNLJX-JSRVAWGMSA-N. The full InChI is InChI=1S/C21H32O3/c1-13(2)14-7-9-16-15(18(14)22)8-10-17-20(16,3)11-6-12-21(17,4)19(23)24-5/h8,13-14,16-17H,6-7,9-12H2,1-5H3/t14-,16+,17-,20-,21-/m1/s1.
What are the key properties of methyl (1R,4aR,4bR,7R,10aR)-1,4a-dimethyl-8-oxo-7-propan-2-yl-3,4,4b,5,6,7,10,10a-octahydro-2H-phenanthrene-1-carboxylate?
methyl (1R,4aR,4bR,7R,10aR)-1,4a-dimethyl-8-oxo-7-propan-2-yl-3,4,4b,5,6,7,10,10a-octahydro-2H-phenanthrene-1-carboxylate has a molecular weight of 332.48 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4aR,4bR,7R,10aR)-1,4a-dimethyl-8-oxo-7-propan-2-yl-3,4,4b,5,6,7,10,10a-octahydro-2H-phenanthrene-1-carboxylate is sourced from PubChem (CID 139096061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).