2-[(7S,8R,8aR)-8,8a-dimethyl-7-(2-methylbutanoyloxy)-3-oxo-5,6,7,8-tetrahydronaphthalen-2-yl]propanoic acid

C20H28O5 — CID 15840712

IUPAC2-[(7S,8R,8aR)-8,8a-dimethyl-7-(2-methylbutanoyloxy)-3-oxo-5,6,7,8-tetrahydronaphthalen-2-yl]propanoic acid
SMILESCCC(C)C(=O)O[C@H]1CCC2=CC(=O)C(C(C)C(=O)O)=C[C@]2(C)[C@H]1C
InChIInChI=1S/C20H28O5/c1-6-11(2)19(24)25-17-8-7-14-9-16(21)15(12(3)18(22)23)10-20(14,5)13(17)4/h9-13,17H,6-8H2,1-5H3,(H,22,23)/t11?,12?,13-,17-,20+/m0/s1
InChIKeyLUVSPRAIWRVHCO-MYKXOGNQSA-N
MW348.44 g/mol
LogP3.54
Rot. Bonds5

About 2-[(7S,8R,8aR)-8,8a-dimethyl-7-(2-methylbutanoyloxy)-3-oxo-5,6,7,8-tetrahydronaphthalen-2-yl]propanoic acid

2-[(7S,8R,8aR)-8,8a-dimethyl-7-(2-methylbutanoyloxy)-3-oxo-5,6,7,8-tetrahydronaphthalen-2-yl]propanoic acid (PubChem CID 15840712) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is 2-[(7S,8R,8aR)-8,8a-dimethyl-7-(2-methylbutanoyloxy)-3-oxo-5,6,7,8-tetrahydronaphthalen-2-yl]propanoic acid.

Molecular Properties

Compound Name2-[(7S,8R,8aR)-8,8a-dimethyl-7-(2-methylbutanoyloxy)-3-oxo-5,6,7,8-tetrahydronaphthalen-2-yl]propanoic acid
PubChem CID15840712
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name2-[(7S,8R,8aR)-8,8a-dimethyl-7-(2-methylbutanoyloxy)-3-oxo-5,6,7,8-tetrahydronaphthalen-2-yl]propanoic acid
SMILESCCC(C)C(=O)O[C@H]1CCC2=CC(=O)C(C(C)C(=O)O)=C[C@]2(C)[C@H]1C
InChIInChI=1S/C20H28O5/c1-6-11(2)19(24)25-17-8-7-14-9-16(21)15(12(3)18(22)23)10-20(14,5)13(17)4/h9-13,17H,6-8H2,1-5H3,(H,22,23)/t11?,12?,13-,17-,20+/m0/s1
InChIKeyLUVSPRAIWRVHCO-MYKXOGNQSA-N
XLogP3.54
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(7S,8R,8aR)-8,8a-dimethyl-7-(2-methylbutanoyloxy)-3-oxo-5,6,7,8-tetrahydronaphthalen-2-yl]propanoic acid with MolForge

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Related Compounds

[(1R,2R,8aR)-7-(2-hydroxypropan-2-yl)-1,8a-dimethyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl] (Z)-2-methyl-3-methylsulfanylprop-2-enoate
CID 162883872
(7,8-dimethyl-6-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl) 2-methylbutanoate
CID 123545232
2,3-dihydro-1H-inden-1-yl 2-methylbutanoate
CID 59254180
[(1S,2S,8aS)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (E,4S)-5-acetyloxy-4-methylpent-2-enoate
CID 162897987
3-(1,2-dihydroxypropan-2-yl)-6-hydroxy-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one
CID 14543481
2-methyl-5-(2-methylbutanoyloxy)-1,4,5,6-tetrahydropyrimidine-6-carboxylic acid
CID 163394738
(2-ethyl-3,5-dimethylcyclohex-3-en-1-yl) 2-methylbutanoate
CID 123408529
(4-chloro-5-oxooxolan-3-yl) 2-methylbutanoate
CID 22082246
(3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate;ethane
CID 173200428
(4,4-difluorocyclohexyl) 2-methylbutanoate
CID 167187480
(3-ethoxycyclopentyl) 2-methylbutanoate
CID 168840248
(4aS,5S,8R)-8-hydroxy-3-(1-hydroxypropan-2-yl)-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one
CID 102479523

Frequently Asked Questions

What is the IUPAC name of 2-[(7S,8R,8aR)-8,8a-dimethyl-7-(2-methylbutanoyloxy)-3-oxo-5,6,7,8-tetrahydronaphthalen-2-yl]propanoic acid?
The IUPAC name of 2-[(7S,8R,8aR)-8,8a-dimethyl-7-(2-methylbutanoyloxy)-3-oxo-5,6,7,8-tetrahydronaphthalen-2-yl]propanoic acid (CID 15840712) is 2-[(7S,8R,8aR)-8,8a-dimethyl-7-(2-methylbutanoyloxy)-3-oxo-5,6,7,8-tetrahydronaphthalen-2-yl]propanoic acid.
What is the SMILES notation for 2-[(7S,8R,8aR)-8,8a-dimethyl-7-(2-methylbutanoyloxy)-3-oxo-5,6,7,8-tetrahydronaphthalen-2-yl]propanoic acid?
The canonical SMILES for 2-[(7S,8R,8aR)-8,8a-dimethyl-7-(2-methylbutanoyloxy)-3-oxo-5,6,7,8-tetrahydronaphthalen-2-yl]propanoic acid is CCC(C)C(=O)O[C@H]1CCC2=CC(=O)C(C(C)C(=O)O)=C[C@]2(C)[C@H]1C.
What is the InChIKey of 2-[(7S,8R,8aR)-8,8a-dimethyl-7-(2-methylbutanoyloxy)-3-oxo-5,6,7,8-tetrahydronaphthalen-2-yl]propanoic acid?
The InChIKey is LUVSPRAIWRVHCO-MYKXOGNQSA-N. The full InChI is InChI=1S/C20H28O5/c1-6-11(2)19(24)25-17-8-7-14-9-16(21)15(12(3)18(22)23)10-20(14,5)13(17)4/h9-13,17H,6-8H2,1-5H3,(H,22,23)/t11?,12?,13-,17-,20+/m0/s1.
What are the key properties of 2-[(7S,8R,8aR)-8,8a-dimethyl-7-(2-methylbutanoyloxy)-3-oxo-5,6,7,8-tetrahydronaphthalen-2-yl]propanoic acid?
2-[(7S,8R,8aR)-8,8a-dimethyl-7-(2-methylbutanoyloxy)-3-oxo-5,6,7,8-tetrahydronaphthalen-2-yl]propanoic acid has a molecular weight of 348.44 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7S,8R,8aR)-8,8a-dimethyl-7-(2-methylbutanoyloxy)-3-oxo-5,6,7,8-tetrahydronaphthalen-2-yl]propanoic acid is sourced from PubChem (CID 15840712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).