[(4S)-2-bromo-8-[(1S,3S,4S,5R,7S,9R,11R)-4-hydroxy-11-(2-hydroxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-7-oxooct-1-en-4-yl] benzoate

C27H35BrO8 — CID 122545230

IUPAC[(4S)-2-bromo-8-[(1S,3S,4S,5R,7S,9R,11R)-4-hydroxy-11-(2-hydroxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-7-oxooct-1-en-4-yl] benzoate
SMILESC=C(Br)C[C@H](CCC(=O)C[C@H]1O[C@H]2C[C@H]3O[C@@H](CCO)CC[C@@H]3O[C@H]2[C@H]1O)OC(=O)c1ccccc1
InChIInChI=1S/C27H35BrO8/c1-16(28)13-20(34-27(32)17-5-3-2-4-6-17)8-7-18(30)14-23-25(31)26-24(35-23)15-22-21(36-26)10-9-19(33-22)11-12-29/h2-6,19-26,29,31H,1,7-15H2/t19-,20+,21+,22-,23-,24+,25+,26-/m1/s1
InChIKeyGWCQZTGEUZTIMQ-BHHKCJQWSA-N
MW567.47 g/mol
LogP3.47
Rot. Bonds11

About [(4S)-2-bromo-8-[(1S,3S,4S,5R,7S,9R,11R)-4-hydroxy-11-(2-hydroxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-7-oxooct-1-en-4-yl] benzoate

[(4S)-2-bromo-8-[(1S,3S,4S,5R,7S,9R,11R)-4-hydroxy-11-(2-hydroxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-7-oxooct-1-en-4-yl] benzoate (PubChem CID 122545230) has the molecular formula C27H35BrO8 and a molecular weight of 567.47 g/mol. Its IUPAC name is [(4S)-2-bromo-8-[(1S,3S,4S,5R,7S,9R,11R)-4-hydroxy-11-(2-hydroxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-7-oxooct-1-en-4-yl] benzoate.

Molecular Properties

Compound Name[(4S)-2-bromo-8-[(1S,3S,4S,5R,7S,9R,11R)-4-hydroxy-11-(2-hydroxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-7-oxooct-1-en-4-yl] benzoate
PubChem CID122545230
Molecular FormulaC27H35BrO8
Molecular Weight567.47 g/mol
Exact Mass566.15
IUPAC Name[(4S)-2-bromo-8-[(1S,3S,4S,5R,7S,9R,11R)-4-hydroxy-11-(2-hydroxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-7-oxooct-1-en-4-yl] benzoate
SMILESC=C(Br)C[C@H](CCC(=O)C[C@H]1O[C@H]2C[C@H]3O[C@@H](CCO)CC[C@@H]3O[C@H]2[C@H]1O)OC(=O)c1ccccc1
InChIInChI=1S/C27H35BrO8/c1-16(28)13-20(34-27(32)17-5-3-2-4-6-17)8-7-18(30)14-23-25(31)26-24(35-23)15-22-21(36-26)10-9-19(33-22)11-12-29/h2-6,19-26,29,31H,1,7-15H2/t19-,20+,21+,22-,23-,24+,25+,26-/m1/s1
InChIKeyGWCQZTGEUZTIMQ-BHHKCJQWSA-N
XLogP3.47
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.47
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(4S)-2-bromo-8-[(1S,3S,4S,5R,7S,9R,11R)-4-hydroxy-11-(2-hydroxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-7-oxooct-1-en-4-yl] benzoate with MolForge

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Related Compounds

[2-bromo-8-[(3S,4S,9R)-4,8-dihydroxy-11-(2-hydroxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-7-oxooct-1-en-4-yl] benzoate
CID 144841308
[(3S)-5-bromo-1-[(2S,9R,12S)-4-(2-hydroxyethyl)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-12-yl]hex-5-en-3-yl] benzoate
CID 166933139
[(3R)-5-bromo-1-[(2S,4R,7S,9R,12S,14R,16R)-4-(2-hydroxyethyl)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-12-yl]hex-5-en-3-yl] benzoate
CID 122545229
[(3S)-5-bromo-1-[(1S,2S,4R,7S,9R,12S,14R,16R)-4-(2-hydroxyethyl)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-12-yl]hex-5-en-3-yl] benzoate
CID 122546502
[(3R)-5-bromo-1-[(2S,9R,12S,16R)-4-(2-hydroxyethyl)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-12-yl]hex-5-en-3-yl] benzoate
CID 146409148
[(3R)-5-bromo-1-[(1S,2S,4R,7S,9R,10S,12R,14R,16R)-4-(2-oxoethyl)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-12-yl]hex-5-en-3-yl] benzoate
CID 118050265
[(4S)-2-bromo-7-hydroxyhept-1-en-4-yl] benzoate
CID 118056805
(1S,3S,4S,5R,7S,8S,9R,11R)-11-(2-hydroxyethyl)-5-(2-trityloxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecane-4,8-diol
CID 10697842
[(3R)-5-bromo-1-[(1S,2S,4R,7S,9R,12S,14R,16R)-4-[3-[(3R,4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyl-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-(3-triethylsilyloxypropyl)oxan-2-yl]methyl]oxolan-3-yl]-2-oxopropyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-12-yl]hex-5-en-3-yl] benzoate
CID 174137350
[(4R)-2-bromo-7-[tert-butyl(diphenyl)silyl]oxyhept-1-en-4-yl] benzoate;[(4R)-2-bromo-7-hydroxyhept-1-en-4-yl] benzoate
CID 159916435
(1-cyclohexyl-2-hydroxyethyl) benzoate
CID 85344980
[(1S,2R,4R)-5-oxabicyclo[2.1.0]pentan-2-yl]methyl benzoate
CID 14796869

Frequently Asked Questions

What is the IUPAC name of [(4S)-2-bromo-8-[(1S,3S,4S,5R,7S,9R,11R)-4-hydroxy-11-(2-hydroxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-7-oxooct-1-en-4-yl] benzoate?
The IUPAC name of [(4S)-2-bromo-8-[(1S,3S,4S,5R,7S,9R,11R)-4-hydroxy-11-(2-hydroxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-7-oxooct-1-en-4-yl] benzoate (CID 122545230) is [(4S)-2-bromo-8-[(1S,3S,4S,5R,7S,9R,11R)-4-hydroxy-11-(2-hydroxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-7-oxooct-1-en-4-yl] benzoate.
What is the SMILES notation for [(4S)-2-bromo-8-[(1S,3S,4S,5R,7S,9R,11R)-4-hydroxy-11-(2-hydroxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-7-oxooct-1-en-4-yl] benzoate?
The canonical SMILES for [(4S)-2-bromo-8-[(1S,3S,4S,5R,7S,9R,11R)-4-hydroxy-11-(2-hydroxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-7-oxooct-1-en-4-yl] benzoate is C=C(Br)C[C@H](CCC(=O)C[C@H]1O[C@H]2C[C@H]3O[C@@H](CCO)CC[C@@H]3O[C@H]2[C@H]1O)OC(=O)c1ccccc1.
What is the InChIKey of [(4S)-2-bromo-8-[(1S,3S,4S,5R,7S,9R,11R)-4-hydroxy-11-(2-hydroxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-7-oxooct-1-en-4-yl] benzoate?
The InChIKey is GWCQZTGEUZTIMQ-BHHKCJQWSA-N. The full InChI is InChI=1S/C27H35BrO8/c1-16(28)13-20(34-27(32)17-5-3-2-4-6-17)8-7-18(30)14-23-25(31)26-24(35-23)15-22-21(36-26)10-9-19(33-22)11-12-29/h2-6,19-26,29,31H,1,7-15H2/t19-,20+,21+,22-,23-,24+,25+,26-/m1/s1.
What are the key properties of [(4S)-2-bromo-8-[(1S,3S,4S,5R,7S,9R,11R)-4-hydroxy-11-(2-hydroxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-7-oxooct-1-en-4-yl] benzoate?
[(4S)-2-bromo-8-[(1S,3S,4S,5R,7S,9R,11R)-4-hydroxy-11-(2-hydroxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-7-oxooct-1-en-4-yl] benzoate has a molecular weight of 567.47 g/mol, XLogP of 3.47, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-2-bromo-8-[(1S,3S,4S,5R,7S,9R,11R)-4-hydroxy-11-(2-hydroxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-7-oxooct-1-en-4-yl] benzoate is sourced from PubChem (CID 122545230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).