methyl (1S,4aR,5R,7R)-5-(2-methoxy-2-oxoethyl)-1,4a-dimethyl-6-methylidene-7-(2,2,2-trifluoroacetyl)oxy-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate

C20H27F3O6 — CID 11177614

IUPACmethyl (1S,4aR,5R,7R)-5-(2-methoxy-2-oxoethyl)-1,4a-dimethyl-6-methylidene-7-(2,2,2-trifluoroacetyl)oxy-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
SMILESC=C1[C@H](OC(=O)C(F)(F)F)CC2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CC(=O)OC
InChIInChI=1S/C20H27F3O6/c1-11-12(9-15(24)27-4)18(2)7-6-8-19(3,16(25)28-5)14(18)10-13(11)29-17(26)20(21,22)23/h12-14H,1,6-10H2,2-5H3/t12-,13+,14?,18+,19-/m0/s1
InChIKeyUMBJGKAGIKSTNT-IARDWNLSSA-N
MW420.42 g/mol
LogP3.59
Rot. Bonds4

About methyl (1S,4aR,5R,7R)-5-(2-methoxy-2-oxoethyl)-1,4a-dimethyl-6-methylidene-7-(2,2,2-trifluoroacetyl)oxy-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate

methyl (1S,4aR,5R,7R)-5-(2-methoxy-2-oxoethyl)-1,4a-dimethyl-6-methylidene-7-(2,2,2-trifluoroacetyl)oxy-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate (PubChem CID 11177614) has the molecular formula C20H27F3O6 and a molecular weight of 420.42 g/mol. Its IUPAC name is methyl (1S,4aR,5R,7R)-5-(2-methoxy-2-oxoethyl)-1,4a-dimethyl-6-methylidene-7-(2,2,2-trifluoroacetyl)oxy-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4aR,5R,7R)-5-(2-methoxy-2-oxoethyl)-1,4a-dimethyl-6-methylidene-7-(2,2,2-trifluoroacetyl)oxy-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
PubChem CID11177614
Molecular FormulaC20H27F3O6
Molecular Weight420.42 g/mol
Exact Mass420.18
IUPAC Namemethyl (1S,4aR,5R,7R)-5-(2-methoxy-2-oxoethyl)-1,4a-dimethyl-6-methylidene-7-(2,2,2-trifluoroacetyl)oxy-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
SMILESC=C1[C@H](OC(=O)C(F)(F)F)CC2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CC(=O)OC
InChIInChI=1S/C20H27F3O6/c1-11-12(9-15(24)27-4)18(2)7-6-8-19(3,16(25)28-5)14(18)10-13(11)29-17(26)20(21,22)23/h12-14H,1,6-10H2,2-5H3/t12-,13+,14?,18+,19-/m0/s1
InChIKeyUMBJGKAGIKSTNT-IARDWNLSSA-N
XLogP3.59
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1S,4aR,5R,7R)-5-(2-methoxy-2-oxoethyl)-1,4a-dimethyl-6-methylidene-7-(2,2,2-trifluoroacetyl)oxy-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate with MolForge

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Related Compounds

methyl (3S)-5-[(1R,3R,4aS,8aS)-3-acetyloxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoate
CID 162952810
methyl (1R,4aR,5S,8aR)-5-[(3S)-3-hydroxy-3-methylpent-4-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 162950880
methyl (1S,4aR,5S)-1,4a-dimethyl-6-methylidene-5-[(E)-3-methylpent-3-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 10903245
methyl (1S,4aS,5R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-6-methylidene-5-[(Z)-3-oxobut-1-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 100943967
methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 11726842
methyl (1S,4aR,5R,8aR)-1,4a-dimethyl-6-methylidene-5-(3-methylidenepent-4-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 162959988
methyl (1S,4aS,5S,8aR)-5-formyl-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 12967025
methyl 5-(5-hydroxy-3-methylpentyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 15602381
methyl (1S,4aR,5S,8aR)-5-[(Z)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 162968071
methyl (1S,4S,5R,9S,10S,12S,14R)-14-hydroxy-5,9-dimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
CID 89354602
(1S,4aS,5R,7S,8aR)-5-(carboxymethyl)-7-hydroxy-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 163091945
methyl (1S,4aR,5S)-1,4a-dimethyl-6-methylidene-5-[2-(2-oxooxolan-3-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 10831597

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4aR,5R,7R)-5-(2-methoxy-2-oxoethyl)-1,4a-dimethyl-6-methylidene-7-(2,2,2-trifluoroacetyl)oxy-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
The IUPAC name of methyl (1S,4aR,5R,7R)-5-(2-methoxy-2-oxoethyl)-1,4a-dimethyl-6-methylidene-7-(2,2,2-trifluoroacetyl)oxy-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate (CID 11177614) is methyl (1S,4aR,5R,7R)-5-(2-methoxy-2-oxoethyl)-1,4a-dimethyl-6-methylidene-7-(2,2,2-trifluoroacetyl)oxy-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate.
What is the SMILES notation for methyl (1S,4aR,5R,7R)-5-(2-methoxy-2-oxoethyl)-1,4a-dimethyl-6-methylidene-7-(2,2,2-trifluoroacetyl)oxy-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
The canonical SMILES for methyl (1S,4aR,5R,7R)-5-(2-methoxy-2-oxoethyl)-1,4a-dimethyl-6-methylidene-7-(2,2,2-trifluoroacetyl)oxy-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate is C=C1[C@H](OC(=O)C(F)(F)F)CC2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CC(=O)OC.
What is the InChIKey of methyl (1S,4aR,5R,7R)-5-(2-methoxy-2-oxoethyl)-1,4a-dimethyl-6-methylidene-7-(2,2,2-trifluoroacetyl)oxy-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
The InChIKey is UMBJGKAGIKSTNT-IARDWNLSSA-N. The full InChI is InChI=1S/C20H27F3O6/c1-11-12(9-15(24)27-4)18(2)7-6-8-19(3,16(25)28-5)14(18)10-13(11)29-17(26)20(21,22)23/h12-14H,1,6-10H2,2-5H3/t12-,13+,14?,18+,19-/m0/s1.
What are the key properties of methyl (1S,4aR,5R,7R)-5-(2-methoxy-2-oxoethyl)-1,4a-dimethyl-6-methylidene-7-(2,2,2-trifluoroacetyl)oxy-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
methyl (1S,4aR,5R,7R)-5-(2-methoxy-2-oxoethyl)-1,4a-dimethyl-6-methylidene-7-(2,2,2-trifluoroacetyl)oxy-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate has a molecular weight of 420.42 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4aR,5R,7R)-5-(2-methoxy-2-oxoethyl)-1,4a-dimethyl-6-methylidene-7-(2,2,2-trifluoroacetyl)oxy-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate is sourced from PubChem (CID 11177614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).