[2-[[(2R,3S,6R,7R,8R,14S)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate

C32H39F3O6 — CID 168783182

IUPAC[2-[[(2R,3S,6R,7R,8R,14S)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESC=CC1(C)C[C@@H](OC(=O)COC(=O)/C=C/c2ccc(C(F)(F)F)cc2)[C@@]2(C)[C@@H]3C(=O)CCC3(CC[C@@H]2C)[C@@H](C)[C@@H]1O
InChIInChI=1S/C32H39F3O6/c1-6-29(4)17-24(30(5)19(2)13-15-31(20(3)28(29)39)16-14-23(36)27(30)31)41-26(38)18-40-25(37)12-9-21-7-10-22(11-8-21)32(33,34)35/h6-12,19-20,24,27-28,39H,1,13-18H2,2-5H3/b12-9+/t19-,20-,24+,27-,28-,29?,30-,31?/m0/s1
InChIKeyMXEXZJLWQIDNRQ-LCBDCBLKSA-N
MW576.65 g/mol
LogP6.17
Rot. Bonds6

About [2-[[(2R,3S,6R,7R,8R,14S)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate

[2-[[(2R,3S,6R,7R,8R,14S)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 168783182) has the molecular formula C32H39F3O6 and a molecular weight of 576.65 g/mol. Its IUPAC name is [2-[[(2R,3S,6R,7R,8R,14S)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-[[(2R,3S,6R,7R,8R,14S)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID168783182
Molecular FormulaC32H39F3O6
Molecular Weight576.65 g/mol
Exact Mass576.27
IUPAC Name[2-[[(2R,3S,6R,7R,8R,14S)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESC=CC1(C)C[C@@H](OC(=O)COC(=O)/C=C/c2ccc(C(F)(F)F)cc2)[C@@]2(C)[C@@H]3C(=O)CCC3(CC[C@@H]2C)[C@@H](C)[C@@H]1O
InChIInChI=1S/C32H39F3O6/c1-6-29(4)17-24(30(5)19(2)13-15-31(20(3)28(29)39)16-14-23(36)27(30)31)41-26(38)18-40-25(37)12-9-21-7-10-22(11-8-21)32(33,34)35/h6-12,19-20,24,27-28,39H,1,13-18H2,2-5H3/b12-9+/t19-,20-,24+,27-,28-,29?,30-,31?/m0/s1
InChIKeyMXEXZJLWQIDNRQ-LCBDCBLKSA-N
XLogP6.17
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.65
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[[(2R,3S,6R,7R,8R,14S)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-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

[2-[[(2R,3S,6R,7R,8R,14S)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl] (E)-3-(3-cyanophenyl)prop-2-enoate
CID 168783180
[(1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-methoxyacetate
CID 59412273
[(2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-hydroxyphenoxy)acetate
CID 25160785
[(1S,2R,4S,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate
CID 59965939
[(1R,2S,3R,4R,6S,7S,8S,14S)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-methylsulfonyloxyacetate
CID 126963495
[2-[[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl] (E)-octadec-9-enoate
CID 102595458
[(1S,2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 3-(4-methylpiperazin-1-yl)-3-oxopropanoate
CID 10117183
[(2R,4S,6R,7S)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(2-aminocyclohexyl)sulfanylacetate
CID 10206750
[(2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(2-hydroxy-5-methylcyclohexyl)sulfanylacetate
CID 163530704
[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[2-(hydroxymethyl)-4-pyridinyl]sulfanyl]acetate
CID 90682656
CID 158685548
CID 158685548
2-hydroxyethyl N-[[(1S,2R,3S,4S,6R,7S,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxycarbonyl]carbamate
CID 10225933

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R,3S,6R,7R,8R,14S)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of [2-[[(2R,3S,6R,7R,8R,14S)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate (CID 168783182) is [2-[[(2R,3S,6R,7R,8R,14S)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for [2-[[(2R,3S,6R,7R,8R,14S)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for [2-[[(2R,3S,6R,7R,8R,14S)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate is C=CC1(C)C[C@@H](OC(=O)COC(=O)/C=C/c2ccc(C(F)(F)F)cc2)[C@@]2(C)[C@@H]3C(=O)CCC3(CC[C@@H]2C)[C@@H](C)[C@@H]1O.
What is the InChIKey of [2-[[(2R,3S,6R,7R,8R,14S)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is MXEXZJLWQIDNRQ-LCBDCBLKSA-N. The full InChI is InChI=1S/C32H39F3O6/c1-6-29(4)17-24(30(5)19(2)13-15-31(20(3)28(29)39)16-14-23(36)27(30)31)41-26(38)18-40-25(37)12-9-21-7-10-22(11-8-21)32(33,34)35/h6-12,19-20,24,27-28,39H,1,13-18H2,2-5H3/b12-9+/t19-,20-,24+,27-,28-,29?,30-,31?/m0/s1.
What are the key properties of [2-[[(2R,3S,6R,7R,8R,14S)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
[2-[[(2R,3S,6R,7R,8R,14S)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 576.65 g/mol, XLogP of 6.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R,3S,6R,7R,8R,14S)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 168783182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).