methyl (E)-8-[(1S,4S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-4-(2,2,2-trifluoroacetyl)oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-5-methyloct-4-enoate

C26H39F3O4 — CID 134881144

IUPACmethyl (E)-8-[(1S,4S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-4-(2,2,2-trifluoroacetyl)oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-5-methyloct-4-enoate
SMILESC=C1C[C@H](OC(=O)C(F)(F)F)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CCC/C(C)=C/CCC(=O)OC
InChIInChI=1S/C26H39F3O4/c1-17(11-8-13-21(30)32-6)10-7-12-19-18(2)16-20(33-23(31)26(27,28)29)22-24(3,4)14-9-15-25(19,22)5/h11,19-20,22H,2,7-10,12-16H2,1,3-6H3/b17-11+/t19-,20-,22-,25+/m0/s1
InChIKeyJUXOELSEDQGWIF-INHHGJJFSA-N
MW472.59 g/mol
LogP6.94
Rot. Bonds8

About methyl (E)-8-[(1S,4S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-4-(2,2,2-trifluoroacetyl)oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-5-methyloct-4-enoate

methyl (E)-8-[(1S,4S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-4-(2,2,2-trifluoroacetyl)oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-5-methyloct-4-enoate (PubChem CID 134881144) has the molecular formula C26H39F3O4 and a molecular weight of 472.59 g/mol. Its IUPAC name is methyl (E)-8-[(1S,4S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-4-(2,2,2-trifluoroacetyl)oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-5-methyloct-4-enoate.

Molecular Properties

Compound Namemethyl (E)-8-[(1S,4S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-4-(2,2,2-trifluoroacetyl)oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-5-methyloct-4-enoate
PubChem CID134881144
Molecular FormulaC26H39F3O4
Molecular Weight472.59 g/mol
Exact Mass472.28
IUPAC Namemethyl (E)-8-[(1S,4S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-4-(2,2,2-trifluoroacetyl)oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-5-methyloct-4-enoate
SMILESC=C1C[C@H](OC(=O)C(F)(F)F)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CCC/C(C)=C/CCC(=O)OC
InChIInChI=1S/C26H39F3O4/c1-17(11-8-13-21(30)32-6)10-7-12-19-18(2)16-20(33-23(31)26(27,28)29)22-24(3,4)14-9-15-25(19,22)5/h11,19-20,22H,2,7-10,12-16H2,1,3-6H3/b17-11+/t19-,20-,22-,25+/m0/s1
InChIKeyJUXOELSEDQGWIF-INHHGJJFSA-N
XLogP6.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (E)-8-[(1S,4S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-4-(2,2,2-trifluoroacetyl)oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-5-methyloct-4-enoate with MolForge

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Related Compounds

methyl 5-(6-hydroxy-4-methylhex-4-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 162976256
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
5-(6-hydroxy-4-methylhex-4-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 162850618
[(1R,4R,4aR,8R,8aR)-8-(hydroxymethyl)-4a,8-dimethyl-3-methylidene-4-[(Z)-3-methyl-5-oxopent-3-enyl]-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] benzoate
CID 172737470
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
(1S,4aR,5S,8S,8aR)-8-acetyloxy-1,4a-dimethyl-6-methylidene-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 162968806
(1S,4aR,5S,8S,8aS)-8-acetyloxy-1,4a-dimethyl-6-methylidene-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 162968808
methyl (E)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-methylpent-2-enoate
CID 10881698
3-O-[(2E,6E)-9-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-2,6-dienyl] 1-O-ethyl propanedioate
CID 162850914
[(2R,4R,4aS,8aS)-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl] acetate
CID 101268810
(NZ)-N-[(Z)-8-[(1S,4aR,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-6-methyloct-5-en-2-ylidene]hydroxylamine
CID 7075053
(2S)-2-[(3E,7E)-10-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3,8-dimethyldeca-3,7-dienyl]-1,1-dimethyl-3-methylidenecyclohexane
CID 132559350

Frequently Asked Questions

What is the IUPAC name of methyl (E)-8-[(1S,4S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-4-(2,2,2-trifluoroacetyl)oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-5-methyloct-4-enoate?
The IUPAC name of methyl (E)-8-[(1S,4S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-4-(2,2,2-trifluoroacetyl)oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-5-methyloct-4-enoate (CID 134881144) is methyl (E)-8-[(1S,4S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-4-(2,2,2-trifluoroacetyl)oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-5-methyloct-4-enoate.
What is the SMILES notation for methyl (E)-8-[(1S,4S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-4-(2,2,2-trifluoroacetyl)oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-5-methyloct-4-enoate?
The canonical SMILES for methyl (E)-8-[(1S,4S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-4-(2,2,2-trifluoroacetyl)oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-5-methyloct-4-enoate is C=C1C[C@H](OC(=O)C(F)(F)F)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CCC/C(C)=C/CCC(=O)OC.
What is the InChIKey of methyl (E)-8-[(1S,4S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-4-(2,2,2-trifluoroacetyl)oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-5-methyloct-4-enoate?
The InChIKey is JUXOELSEDQGWIF-INHHGJJFSA-N. The full InChI is InChI=1S/C26H39F3O4/c1-17(11-8-13-21(30)32-6)10-7-12-19-18(2)16-20(33-23(31)26(27,28)29)22-24(3,4)14-9-15-25(19,22)5/h11,19-20,22H,2,7-10,12-16H2,1,3-6H3/b17-11+/t19-,20-,22-,25+/m0/s1.
What are the key properties of methyl (E)-8-[(1S,4S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-4-(2,2,2-trifluoroacetyl)oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-5-methyloct-4-enoate?
methyl (E)-8-[(1S,4S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-4-(2,2,2-trifluoroacetyl)oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-5-methyloct-4-enoate has a molecular weight of 472.59 g/mol, XLogP of 6.94, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-8-[(1S,4S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-4-(2,2,2-trifluoroacetyl)oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-5-methyloct-4-enoate is sourced from PubChem (CID 134881144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).