[(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

C20H28O4S — CID 162883872

IUPAC[(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
SMILESCS/C=C(/C)C(=O)O[C@@H]1CCC2=CC(=O)C(C(C)(C)O)=C[C@]2(C)[C@H]1C
InChIInChI=1S/C20H28O4S/c1-12(11-25-6)18(22)24-17-8-7-14-9-16(21)15(19(3,4)23)10-20(14,5)13(17)2/h9-11,13,17,23H,7-8H2,1-6H3/b12-11-/t13-,17+,20+/m0/s1
InChIKeyGDVJBLHFEZZYGQ-NQKZJHDASA-N
MW364.51 g/mol
LogP3.81
Rot. Bonds4

About [(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

[(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 (PubChem CID 162883872) has the molecular formula C20H28O4S and a molecular weight of 364.51 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162883872
Molecular FormulaC20H28O4S
Molecular Weight364.51 g/mol
Exact Mass364.17
IUPAC Name[(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
SMILESCS/C=C(/C)C(=O)O[C@@H]1CCC2=CC(=O)C(C(C)(C)O)=C[C@]2(C)[C@H]1C
InChIInChI=1S/C20H28O4S/c1-12(11-25-6)18(22)24-17-8-7-14-9-16(21)15(19(3,4)23)10-20(14,5)13(17)2/h9-11,13,17,23H,7-8H2,1-6H3/b12-11-/t13-,17+,20+/m0/s1
InChIKeyGDVJBLHFEZZYGQ-NQKZJHDASA-N
XLogP3.81
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[4-hydroxy-7-(2-hydroxypropan-2-yl)-1,8a-dimethyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl] 2-methylbut-2-enoate
CID 73112071
3-(1,2-dihydroxypropan-2-yl)-6-hydroxy-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one
CID 14543481
2-[(7S,8R,8aR)-8,8a-dimethyl-7-(2-methylbutanoyloxy)-3-oxo-5,6,7,8-tetrahydronaphthalen-2-yl]propanoic acid
CID 15840712
(4aS,5S)-3-(2-hydroperoxypropan-2-yl)-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one
CID 14830799
[(1R,2R,7R,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate
CID 6440434
[(1S,2R,7R,8aS)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] (E)-2-methylbut-2-enoate
CID 162985817
[(1R,2R,7R,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] 3-methylsulfanylprop-2-enoate
CID 162992772
[(4S,4aR,5R,6S,9aS)-4-methoxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,9a-hexahydrobenzo[f][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate
CID 11325867
[(1R,2S,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (Z)-3-[(R)-methylsulfinyl]prop-2-enoate
CID 11792174
[(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
[(1R,2S,4aS,8aR)-4a-hydroxy-1,7,8a-trimethyl-6-oxo-2,3,4,5-tetrahydro-1H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate
CID 11335781
2-[(4aR,7S,8R,8aR)-8,8a-dimethyl-7-[(Z)-2-methylbut-2-enoyl]oxy-3-oxo-4,4a,5,6,7,8-hexahydronaphthalen-2-yl]propanoic acid
CID 11739530

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CS/C=C(/C)C(=O)O[C@@H]1CCC2=CC(=O)C(C(C)(C)O)=C[C@]2(C)[C@H]1C.
What is the InChIKey of [(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?
The InChIKey is GDVJBLHFEZZYGQ-NQKZJHDASA-N. The full InChI is InChI=1S/C20H28O4S/c1-12(11-25-6)18(22)24-17-8-7-14-9-16(21)15(19(3,4)23)10-20(14,5)13(17)2/h9-11,13,17,23H,7-8H2,1-6H3/b12-11-/t13-,17+,20+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 364.51 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 162883872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).