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

C20H28O5 — CID 11739530

IUPAC2-[(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
SMILESC/C=C(/C)C(=O)O[C@H]1CC[C@@H]2CC(=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/h6,10,12-14,17H,7-9H2,1-5H3,(H,22,23)/b11-6-/t12?,13-,14+,17-,20+/m0/s1
InChIKeyXMXSEIHUFASIQO-OYBYJHNSSA-N
MW348.44 g/mol
LogP3.54
Rot. Bonds4

About 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

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 (PubChem CID 11739530) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID11739530
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name2-[(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
SMILESC/C=C(/C)C(=O)O[C@H]1CC[C@@H]2CC(=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/h6,10,12-14,17H,7-9H2,1-5H3,(H,22,23)/b11-6-/t12?,13-,14+,17-,20+/m0/s1
InChIKeyXMXSEIHUFASIQO-OYBYJHNSSA-N
XLogP3.54
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

methyl 7-(1-methoxy-1-oxopropan-2-yl)-8a-methyl-2-(2-methylbut-2-enoyloxy)-6-oxo-1,2,3,4,4a,5-hexahydronaphthalene-1-carboxylate
CID 162992245
[(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
(4,4a-dimethyl-7-oxo-6-propan-2-ylidene-2,3,4,5,8,8a-hexahydro-1H-naphthalen-1-yl) 2-methylbut-2-enoate
CID 162952387
[(4S,4aS,5R,6S,8aS)-4-acetyloxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-6-yl] 2-methylbut-2-enoate
CID 163019284
(4-acetyloxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-6-yl) 2-methylbut-2-enoate
CID 163019282
(9a-methoxy-3,4a,5-trimethyl-2-oxo-1,4,5,6,7,8,8a,9-octahydrobenzo[f]indol-6-yl) 2-methylbut-2-enoate
CID 163053794
[(2R,3aS,4R,5R,7aR)-3a,4-dimethyl-4'-methylidene-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-5-yl] (E)-2-methylbut-2-enoate
CID 11034953
[(1R,2R,4aS,5R,7S,8aR)-5-hydroxy-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,4a,5,7,8-octahydronaphthalen-2-yl] (E)-2-methylbut-2-enoate
CID 162933118
[(4S,4aR,5R,6S,8aS)-3,4a,5-trimethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate
CID 14414469
[(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
2-[(7S,8R,8aR)-8,8a-dimethyl-7-(2-methylbutanoyloxy)-3-oxo-5,6,7,8-tetrahydronaphthalen-2-yl]propanoic acid
CID 15840712

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=C(/C)C(=O)O[C@H]1CC[C@@H]2CC(=O)C(C(C)C(=O)O)=C[C@]2(C)[C@H]1C.
What is the InChIKey of 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?
The InChIKey is XMXSEIHUFASIQO-OYBYJHNSSA-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/h6,10,12-14,17H,7-9H2,1-5H3,(H,22,23)/b11-6-/t12?,13-,14+,17-,20+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 348.44 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11739530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).