[(1R,4S,5R,9S,10R,13S)-13-hydroxy-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl (E)-4,4,4-trifluorobut-2-enoate

C24H33F3O3 — CID 51357242

IUPAC[(1R,4S,5R,9S,10R,13S)-13-hydroxy-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl (E)-4,4,4-trifluorobut-2-enoate
SMILESC=C1C[C@@]23CC[C@@H]4[C@](C)(COC(=O)/C=C/C(F)(F)F)CCC[C@@]4(C)[C@@H]2CC[C@]1(O)C3
InChIInChI=1S/C24H33F3O3/c1-16-13-22-10-5-17-20(2,15-30-19(28)7-12-24(25,26)27)8-4-9-21(17,3)18(22)6-11-23(16,29)14-22/h7,12,17-18,29H,1,4-6,8-11,13-15H2,2-3H3/b12-7+/t17-,18+,20+,21-,22-,23+/m1/s1
InChIKeyXMJABICETLVLFK-DXPKYQAZSA-N
MW426.52 g/mol
LogP5.73
Rot. Bonds3

About [(1R,4S,5R,9S,10R,13S)-13-hydroxy-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl (E)-4,4,4-trifluorobut-2-enoate

[(1R,4S,5R,9S,10R,13S)-13-hydroxy-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl (E)-4,4,4-trifluorobut-2-enoate (PubChem CID 51357242) has the molecular formula C24H33F3O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is [(1R,4S,5R,9S,10R,13S)-13-hydroxy-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl (E)-4,4,4-trifluorobut-2-enoate.

Molecular Properties

Compound Name[(1R,4S,5R,9S,10R,13S)-13-hydroxy-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl (E)-4,4,4-trifluorobut-2-enoate
PubChem CID51357242
Molecular FormulaC24H33F3O3
Molecular Weight426.52 g/mol
Exact Mass426.24
IUPAC Name[(1R,4S,5R,9S,10R,13S)-13-hydroxy-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl (E)-4,4,4-trifluorobut-2-enoate
SMILESC=C1C[C@@]23CC[C@@H]4[C@](C)(COC(=O)/C=C/C(F)(F)F)CCC[C@@]4(C)[C@@H]2CC[C@]1(O)C3
InChIInChI=1S/C24H33F3O3/c1-16-13-22-10-5-17-20(2,15-30-19(28)7-12-24(25,26)27)8-4-9-21(17,3)18(22)6-11-23(16,29)14-22/h7,12,17-18,29H,1,4-6,8-11,13-15H2,2-3H3/b12-7+/t17-,18+,20+,21-,22-,23+/m1/s1
InChIKeyXMJABICETLVLFK-DXPKYQAZSA-N
XLogP5.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.52
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1R,4S,5R,9S,10R,13S)-13-hydroxy-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl (E)-4,4,4-trifluorobut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,4S,5R,9S,10S,13S)-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-13-ol
CID 162948047
(4S,5R,9S,10R,13R)-13-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 146489671
[(1R,4S,5R,9S,10R,13S)-13-(methoxymethoxy)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
CID 56945476
(1R,4R,5S,9R,10R,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-13-ol
CID 155276840
N-[[(1S,5R,9S,13S)-13-hydroxy-5,9-dimethyl-14-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl]prop-2-ynamide
CID 176691830
2-oxo-2-[[(1S,5R,9S,13R)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]acetic acid;[(1S,5R,9S,13R)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methanol
CID 167648672
[(4aS,5R,6S,8aR)-6-hydroxy-1,4a,6-trimethyl-5-(3-methylidenepent-4-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 126970112
[(1R,4aS,5R,6S,8aR)-6-hydroxy-1,4a,6-trimethyl-5-(3-methylidenepent-4-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 86337873
(1S,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 118357138
[(1S,4S,5R,9S,10R,13R,14S)-5,14-dihydroxy-5,9-dimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
CID 71605363
[(3R,4aR,6aS,7R,10aS,10bS)-3-ethenyl-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-7-yl]methyl acetate
CID 163017574
[(1S,4R,9R,10S,13R,14R)-5,9,14-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
CID 118325757

Frequently Asked Questions

What is the IUPAC name of [(1R,4S,5R,9S,10R,13S)-13-hydroxy-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl (E)-4,4,4-trifluorobut-2-enoate?
The IUPAC name of [(1R,4S,5R,9S,10R,13S)-13-hydroxy-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl (E)-4,4,4-trifluorobut-2-enoate (CID 51357242) is [(1R,4S,5R,9S,10R,13S)-13-hydroxy-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl (E)-4,4,4-trifluorobut-2-enoate.
What is the SMILES notation for [(1R,4S,5R,9S,10R,13S)-13-hydroxy-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl (E)-4,4,4-trifluorobut-2-enoate?
The canonical SMILES for [(1R,4S,5R,9S,10R,13S)-13-hydroxy-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl (E)-4,4,4-trifluorobut-2-enoate is C=C1C[C@@]23CC[C@@H]4[C@](C)(COC(=O)/C=C/C(F)(F)F)CCC[C@@]4(C)[C@@H]2CC[C@]1(O)C3.
What is the InChIKey of [(1R,4S,5R,9S,10R,13S)-13-hydroxy-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl (E)-4,4,4-trifluorobut-2-enoate?
The InChIKey is XMJABICETLVLFK-DXPKYQAZSA-N. The full InChI is InChI=1S/C24H33F3O3/c1-16-13-22-10-5-17-20(2,15-30-19(28)7-12-24(25,26)27)8-4-9-21(17,3)18(22)6-11-23(16,29)14-22/h7,12,17-18,29H,1,4-6,8-11,13-15H2,2-3H3/b12-7+/t17-,18+,20+,21-,22-,23+/m1/s1.
What are the key properties of [(1R,4S,5R,9S,10R,13S)-13-hydroxy-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl (E)-4,4,4-trifluorobut-2-enoate?
[(1R,4S,5R,9S,10R,13S)-13-hydroxy-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl (E)-4,4,4-trifluorobut-2-enoate has a molecular weight of 426.52 g/mol, XLogP of 5.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,5R,9S,10R,13S)-13-hydroxy-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl (E)-4,4,4-trifluorobut-2-enoate is sourced from PubChem (CID 51357242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).