[7-(1-methoxy-1-oxopropan-2-yl)-4a-methyl-1-methylidene-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] 2-methylbut-2-enoate

C21H32O4 — CID 162847328

IUPAC[7-(1-methoxy-1-oxopropan-2-yl)-4a-methyl-1-methylidene-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] 2-methylbut-2-enoate
SMILESC=C1C(OC(=O)C(C)=CC)CCC2(C)CCC(C(C)C(=O)OC)CC12
InChIInChI=1S/C21H32O4/c1-7-13(2)19(22)25-18-9-11-21(5)10-8-16(12-17(21)15(18)4)14(3)20(23)24-6/h7,14,16-18H,4,8-12H2,1-3,5-6H3
InChIKeyBZWMCEKTBZKOGB-UHFFFAOYSA-N
MW348.48 g/mol
LogP4.45
Rot. Bonds4

About [7-(1-methoxy-1-oxopropan-2-yl)-4a-methyl-1-methylidene-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] 2-methylbut-2-enoate

[7-(1-methoxy-1-oxopropan-2-yl)-4a-methyl-1-methylidene-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] 2-methylbut-2-enoate (PubChem CID 162847328) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is [7-(1-methoxy-1-oxopropan-2-yl)-4a-methyl-1-methylidene-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] 2-methylbut-2-enoate.

Molecular Properties

Compound Name[7-(1-methoxy-1-oxopropan-2-yl)-4a-methyl-1-methylidene-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] 2-methylbut-2-enoate
PubChem CID162847328
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name[7-(1-methoxy-1-oxopropan-2-yl)-4a-methyl-1-methylidene-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] 2-methylbut-2-enoate
SMILESC=C1C(OC(=O)C(C)=CC)CCC2(C)CCC(C(C)C(=O)OC)CC12
InChIInChI=1S/C21H32O4/c1-7-13(2)19(22)25-18-9-11-21(5)10-8-16(12-17(21)15(18)4)14(3)20(23)24-6/h7,14,16-18H,4,8-12H2,1-3,5-6H3
InChIKeyBZWMCEKTBZKOGB-UHFFFAOYSA-N
XLogP4.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-[(2R,4aR,8aS)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propanoate
CID 163032202
methyl (2S)-2-[(2R,4aS,8R,8aR)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl]propanoate
CID 10945387
methyl 2-(4,4-difluorocyclohexyl)propanoate
CID 76804780
(2S)-2-[(2R,4aR,8aS)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propanoic acid
CID 162892275
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
methyl 2-(4-methylcyclohexyl)propanoate
CID 22035514
(8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl) acetate
CID 22239693
(2S)-2-[(2R,4aS,6S,8aS)-6-hydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propanoic acid
CID 162972613
[(1R,2R,4aR,7R,8aR)-1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate
CID 10735621
methyl 2-(4-oxocyclohexyl)propanoate
CID 76688325
[(1S,3S,5S,8S,10S,14S)-5,10-diacetyloxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-methyl-3-oxobutanoate
CID 102348625
methyl (2S)-2-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]propanoate
CID 14287744

Frequently Asked Questions

What is the IUPAC name of [7-(1-methoxy-1-oxopropan-2-yl)-4a-methyl-1-methylidene-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] 2-methylbut-2-enoate?
The IUPAC name of [7-(1-methoxy-1-oxopropan-2-yl)-4a-methyl-1-methylidene-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] 2-methylbut-2-enoate (CID 162847328) is [7-(1-methoxy-1-oxopropan-2-yl)-4a-methyl-1-methylidene-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] 2-methylbut-2-enoate.
What is the SMILES notation for [7-(1-methoxy-1-oxopropan-2-yl)-4a-methyl-1-methylidene-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] 2-methylbut-2-enoate?
The canonical SMILES for [7-(1-methoxy-1-oxopropan-2-yl)-4a-methyl-1-methylidene-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] 2-methylbut-2-enoate is C=C1C(OC(=O)C(C)=CC)CCC2(C)CCC(C(C)C(=O)OC)CC12.
What is the InChIKey of [7-(1-methoxy-1-oxopropan-2-yl)-4a-methyl-1-methylidene-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] 2-methylbut-2-enoate?
The InChIKey is BZWMCEKTBZKOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O4/c1-7-13(2)19(22)25-18-9-11-21(5)10-8-16(12-17(21)15(18)4)14(3)20(23)24-6/h7,14,16-18H,4,8-12H2,1-3,5-6H3.
What are the key properties of [7-(1-methoxy-1-oxopropan-2-yl)-4a-methyl-1-methylidene-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] 2-methylbut-2-enoate?
[7-(1-methoxy-1-oxopropan-2-yl)-4a-methyl-1-methylidene-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] 2-methylbut-2-enoate has a molecular weight of 348.48 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(1-methoxy-1-oxopropan-2-yl)-4a-methyl-1-methylidene-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] 2-methylbut-2-enoate is sourced from PubChem (CID 162847328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).