methyl (8aR)-1,1,4a-trimethyl-2,6-dioxo-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-8a-carboxylate

C19H26O4 — CID 163746614

IUPACmethyl (8aR)-1,1,4a-trimethyl-2,6-dioxo-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-8a-carboxylate
SMILESCOC(=O)[C@]12CCC(=O)C=C1C1(C)CCC(=O)C(C)(C)C1CC2
InChIInChI=1S/C19H26O4/c1-17(2)13-6-10-19(16(22)23-4)9-5-12(20)11-14(19)18(13,3)8-7-15(17)21/h11,13H,5-10H2,1-4H3/t13?,18?,19-/m0/s1
InChIKeyLMKVZPABORGFMH-PSMHFXKOSA-N
MW318.41 g/mol
LogP3.24
Rot. Bonds1

About methyl (8aR)-1,1,4a-trimethyl-2,6-dioxo-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-8a-carboxylate

methyl (8aR)-1,1,4a-trimethyl-2,6-dioxo-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-8a-carboxylate (PubChem CID 163746614) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is methyl (8aR)-1,1,4a-trimethyl-2,6-dioxo-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-8a-carboxylate.

Molecular Properties

Compound Namemethyl (8aR)-1,1,4a-trimethyl-2,6-dioxo-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-8a-carboxylate
PubChem CID163746614
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Namemethyl (8aR)-1,1,4a-trimethyl-2,6-dioxo-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-8a-carboxylate
SMILESCOC(=O)[C@]12CCC(=O)C=C1C1(C)CCC(=O)C(C)(C)C1CC2
InChIInChI=1S/C19H26O4/c1-17(2)13-6-10-19(16(22)23-4)9-5-12(20)11-14(19)18(13,3)8-7-15(17)21/h11,13H,5-10H2,1-4H3/t13?,18?,19-/m0/s1
InChIKeyLMKVZPABORGFMH-PSMHFXKOSA-N
XLogP3.24
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (8aR)-1,1,4a-trimethyl-2,6-dioxo-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-8a-carboxylate with MolForge

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Related Compounds

methyl (8aS,10aR)-1,1,4a-trimethyl-2-oxo-3,4,6,7,8,9,10,10a-octahydrophenanthrene-8a-carboxylate
CID 70672414
methyl (4aS,8aR,10aR)-3-isocyano-1,1,4a-trimethyl-2,6-dioxo-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-8a-carboxylate
CID 59214803
8a-ethynyl-1,1,4a-trimethyl-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-2,6-dione
CID 75631166
methyl (4aR,10aR)-3-isocyano-1,1,4a-trimethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-8a-carboxylate
CID 59214818
(4aR,8aR,10aS)-1,1,4a-trimethyl-2-oxo-3,4,6,7,8,9,10,10a-octahydrophenanthrene-8a-carboxylic acid
CID 21084650
(4aS,8aS)-1,1,4a-trimethyl-8a-(4-trimethylsilylbuta-1,3-diynyl)-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-2,6-dione
CID 163710379
(4aS,8R,10aR)-8-hydroxy-1,1,4a,8a-tetramethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one
CID 70672762
(4aS,8aS,10aR)-8a-(methoxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one
CID 11644982
dimethyl (1R,5S)-2,6-dioxobicyclo[3.3.1]nonane-1,5-dicarboxylate
CID 727231
(10aS)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one
CID 70936750
8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one
CID 59826471
(4aR,8aR,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one
CID 59301055

Frequently Asked Questions

What is the IUPAC name of methyl (8aR)-1,1,4a-trimethyl-2,6-dioxo-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-8a-carboxylate?
The IUPAC name of methyl (8aR)-1,1,4a-trimethyl-2,6-dioxo-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-8a-carboxylate (CID 163746614) is methyl (8aR)-1,1,4a-trimethyl-2,6-dioxo-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-8a-carboxylate.
What is the SMILES notation for methyl (8aR)-1,1,4a-trimethyl-2,6-dioxo-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-8a-carboxylate?
The canonical SMILES for methyl (8aR)-1,1,4a-trimethyl-2,6-dioxo-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-8a-carboxylate is COC(=O)[C@]12CCC(=O)C=C1C1(C)CCC(=O)C(C)(C)C1CC2.
What is the InChIKey of methyl (8aR)-1,1,4a-trimethyl-2,6-dioxo-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-8a-carboxylate?
The InChIKey is LMKVZPABORGFMH-PSMHFXKOSA-N. The full InChI is InChI=1S/C19H26O4/c1-17(2)13-6-10-19(16(22)23-4)9-5-12(20)11-14(19)18(13,3)8-7-15(17)21/h11,13H,5-10H2,1-4H3/t13?,18?,19-/m0/s1.
What are the key properties of methyl (8aR)-1,1,4a-trimethyl-2,6-dioxo-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-8a-carboxylate?
methyl (8aR)-1,1,4a-trimethyl-2,6-dioxo-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-8a-carboxylate has a molecular weight of 318.41 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8aR)-1,1,4a-trimethyl-2,6-dioxo-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-8a-carboxylate is sourced from PubChem (CID 163746614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).