(3S,5R,6R,7R)-6-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(trifluoromethyl)oct-1-enyl]-5-[tert-butyl(diphenyl)silyl]oxy-2-oxatricyclo[9.4.0.03,7]pentadeca-1(11),12,14-triene-14-carboxylic acid

C46H63F3O5Si2 — CID 178066518

IUPAC(3S,5R,6R,7R)-6-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(trifluoromethyl)oct-1-enyl]-5-[tert-butyl(diphenyl)silyl]oxy-2-oxatricyclo[9.4.0.03,7]pentadeca-1(11),12,14-triene-14-carboxylic acid
SMILESCCCCC(C(/C=C/[C@@H]1[C@H]2CCCc3ccc(C(=O)O)cc3O[C@H]2C[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(F)(F)F
InChIInChI=1S/C46H63F3O5Si2/c1-10-11-25-38(46(47,48)49)39(53-55(8,9)44(2,3)4)29-28-37-36-24-18-19-32-26-27-33(43(50)51)30-40(32)52-41(36)31-42(37)54-56(45(5,6)7,34-20-14-12-15-21-34)35-22-16-13-17-23-35/h12-17,20-23,26-30,36-39,41-42H,10-11,18-19,24-25,31H2,1-9H3,(H,50,51)/b29-28+/t36-,37-,38?,39?,41+,42-/m1/s1
InChIKeyRFSHXHRSFFAYOH-YSMXZPKWSA-N
MW809.17 g/mol
LogP11.37
Rot. Bonds13

About (3S,5R,6R,7R)-6-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(trifluoromethyl)oct-1-enyl]-5-[tert-butyl(diphenyl)silyl]oxy-2-oxatricyclo[9.4.0.03,7]pentadeca-1(11),12,14-triene-14-carboxylic acid

(3S,5R,6R,7R)-6-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(trifluoromethyl)oct-1-enyl]-5-[tert-butyl(diphenyl)silyl]oxy-2-oxatricyclo[9.4.0.03,7]pentadeca-1(11),12,14-triene-14-carboxylic acid (PubChem CID 178066518) has the molecular formula C46H63F3O5Si2 and a molecular weight of 809.17 g/mol. Its IUPAC name is (3S,5R,6R,7R)-6-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(trifluoromethyl)oct-1-enyl]-5-[tert-butyl(diphenyl)silyl]oxy-2-oxatricyclo[9.4.0.03,7]pentadeca-1(11),12,14-triene-14-carboxylic acid.

Molecular Properties

Compound Name(3S,5R,6R,7R)-6-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(trifluoromethyl)oct-1-enyl]-5-[tert-butyl(diphenyl)silyl]oxy-2-oxatricyclo[9.4.0.03,7]pentadeca-1(11),12,14-triene-14-carboxylic acid
PubChem CID178066518
Molecular FormulaC46H63F3O5Si2
Molecular Weight809.17 g/mol
Exact Mass808.42
IUPAC Name(3S,5R,6R,7R)-6-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(trifluoromethyl)oct-1-enyl]-5-[tert-butyl(diphenyl)silyl]oxy-2-oxatricyclo[9.4.0.03,7]pentadeca-1(11),12,14-triene-14-carboxylic acid
SMILESCCCCC(C(/C=C/[C@@H]1[C@H]2CCCc3ccc(C(=O)O)cc3O[C@H]2C[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(F)(F)F
InChIInChI=1S/C46H63F3O5Si2/c1-10-11-25-38(46(47,48)49)39(53-55(8,9)44(2,3)4)29-28-37-36-24-18-19-32-26-27-33(43(50)51)30-40(32)52-41(36)31-42(37)54-56(45(5,6)7,34-20-14-12-15-21-34)35-22-16-13-17-23-35/h12-17,20-23,26-30,36-39,41-42H,10-11,18-19,24-25,31H2,1-9H3,(H,50,51)/b29-28+/t36-,37-,38?,39?,41+,42-/m1/s1
InChIKeyRFSHXHRSFFAYOH-YSMXZPKWSA-N
XLogP11.37
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.17
LogP ≤ 511.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,5R,6R,7R)-6-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(trifluoromethyl)oct-1-enyl]-5-[tert-butyl(diphenyl)silyl]oxy-2-oxatricyclo[9.4.0.03,7]pentadeca-1(11),12,14-triene-14-carboxylic acid with MolForge

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Related Compounds

[4-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
CID 19930964
methyl (5R)-5-[(3aS,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(diphenyl)silyl]oxyoct-1-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-yl]-5-fluoropentanoate
CID 70455500
(2R,3R,3aR,10aS)-2-chloro-3-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2,3,3a,4,5,10a-hexahydro-1H-cyclopenta[b][1]benzoxepine-8-carboxylic acid
CID 178066605
methyl (5R)-5-[(2S,3aR,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(diphenyl)silyl]oxyoct-1-enyl]-2-methoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]-5-fluoropentanoate
CID 18604460
[4-[4-[tert-butyl(dimethyl)silyl]oxy-3-oxooct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 68865237
(3aR,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-4-(3-oxo-5-phenylpent-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 70653964
[(3aR,4R,5S,6aS)-4-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpent-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
CID 67006167
(3aR,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 70579303
(3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-methylphenyl)pent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 67108931
(3aR,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[tert-butyl(diphenyl)silyl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 70653983
(2R,3R,3aR,10aS)-3-[(E)-3-[1-(2-fluoro-5-methylphenyl)cyclopropyl]-3-hydroxyprop-1-enyl]-2-hydroxy-2,3,3a,4,5,10a-hexahydro-1H-cyclopenta[b][1]benzoxepine-8-carboxylic acid
CID 178066520
(1R,5R,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-8-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2-oxabicyclo[3.2.1]octan-3-ol
CID 166641772

Frequently Asked Questions

What is the IUPAC name of (3S,5R,6R,7R)-6-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(trifluoromethyl)oct-1-enyl]-5-[tert-butyl(diphenyl)silyl]oxy-2-oxatricyclo[9.4.0.03,7]pentadeca-1(11),12,14-triene-14-carboxylic acid?
The IUPAC name of (3S,5R,6R,7R)-6-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(trifluoromethyl)oct-1-enyl]-5-[tert-butyl(diphenyl)silyl]oxy-2-oxatricyclo[9.4.0.03,7]pentadeca-1(11),12,14-triene-14-carboxylic acid (CID 178066518) is (3S,5R,6R,7R)-6-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(trifluoromethyl)oct-1-enyl]-5-[tert-butyl(diphenyl)silyl]oxy-2-oxatricyclo[9.4.0.03,7]pentadeca-1(11),12,14-triene-14-carboxylic acid.
What is the SMILES notation for (3S,5R,6R,7R)-6-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(trifluoromethyl)oct-1-enyl]-5-[tert-butyl(diphenyl)silyl]oxy-2-oxatricyclo[9.4.0.03,7]pentadeca-1(11),12,14-triene-14-carboxylic acid?
The canonical SMILES for (3S,5R,6R,7R)-6-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(trifluoromethyl)oct-1-enyl]-5-[tert-butyl(diphenyl)silyl]oxy-2-oxatricyclo[9.4.0.03,7]pentadeca-1(11),12,14-triene-14-carboxylic acid is CCCCC(C(/C=C/[C@@H]1[C@H]2CCCc3ccc(C(=O)O)cc3O[C@H]2C[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(F)(F)F.
What is the InChIKey of (3S,5R,6R,7R)-6-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(trifluoromethyl)oct-1-enyl]-5-[tert-butyl(diphenyl)silyl]oxy-2-oxatricyclo[9.4.0.03,7]pentadeca-1(11),12,14-triene-14-carboxylic acid?
The InChIKey is RFSHXHRSFFAYOH-YSMXZPKWSA-N. The full InChI is InChI=1S/C46H63F3O5Si2/c1-10-11-25-38(46(47,48)49)39(53-55(8,9)44(2,3)4)29-28-37-36-24-18-19-32-26-27-33(43(50)51)30-40(32)52-41(36)31-42(37)54-56(45(5,6)7,34-20-14-12-15-21-34)35-22-16-13-17-23-35/h12-17,20-23,26-30,36-39,41-42H,10-11,18-19,24-25,31H2,1-9H3,(H,50,51)/b29-28+/t36-,37-,38?,39?,41+,42-/m1/s1.
What are the key properties of (3S,5R,6R,7R)-6-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(trifluoromethyl)oct-1-enyl]-5-[tert-butyl(diphenyl)silyl]oxy-2-oxatricyclo[9.4.0.03,7]pentadeca-1(11),12,14-triene-14-carboxylic acid?
(3S,5R,6R,7R)-6-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(trifluoromethyl)oct-1-enyl]-5-[tert-butyl(diphenyl)silyl]oxy-2-oxatricyclo[9.4.0.03,7]pentadeca-1(11),12,14-triene-14-carboxylic acid has a molecular weight of 809.17 g/mol, XLogP of 11.37, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,6R,7R)-6-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(trifluoromethyl)oct-1-enyl]-5-[tert-butyl(diphenyl)silyl]oxy-2-oxatricyclo[9.4.0.03,7]pentadeca-1(11),12,14-triene-14-carboxylic acid is sourced from PubChem (CID 178066518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).