[(1S,3R,6S,8S,11R,14R)-6-[(E)-3-[(2S,3S,6R)-6-bromo-3,7,7-trimethyl-3-trimethylsilyloxyoxepan-2-yl]-1-hydroxyprop-2-enyl]-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-14-yl] acetate

C34H59BrO8Si — CID 71732482

IUPAC[(1S,3R,6S,8S,11R,14R)-6-[(E)-3-[(2S,3S,6R)-6-bromo-3,7,7-trimethyl-3-trimethylsilyloxyoxepan-2-yl]-1-hydroxyprop-2-enyl]-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-14-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@]2(C)O[C@@H]3CCC(C(O)/C=C/[C@@H]4OC(C)(C)[C@H](Br)CC[C@]4(C)O[Si](C)(C)C)O[C@@]3(C)CC[C@H]2OC1(C)C
InChIInChI=1S/C34H59BrO8Si/c1-22(36)38-26-17-20-33(7)29(41-31(26,4)5)18-21-32(6)27(42-33)15-13-24(39-32)23(37)12-14-28-34(8,43-44(9,10)11)19-16-25(35)30(2,3)40-28/h12,14,23-29,37H,13,15-21H2,1-11H3/b14-12+/t23?,24?,25-,26-,27-,28+,29-,32+,33+,34+/m1/s1
InChIKeyPFKSQFVJEWOHSA-ZAERIPRESA-N
MW703.83 g/mol
LogP7.00
Rot. Bonds6

About [(1S,3R,6S,8S,11R,14R)-6-[(E)-3-[(2S,3S,6R)-6-bromo-3,7,7-trimethyl-3-trimethylsilyloxyoxepan-2-yl]-1-hydroxyprop-2-enyl]-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-14-yl] acetate

[(1S,3R,6S,8S,11R,14R)-6-[(E)-3-[(2S,3S,6R)-6-bromo-3,7,7-trimethyl-3-trimethylsilyloxyoxepan-2-yl]-1-hydroxyprop-2-enyl]-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-14-yl] acetate (PubChem CID 71732482) has the molecular formula C34H59BrO8Si and a molecular weight of 703.83 g/mol. Its IUPAC name is [(1S,3R,6S,8S,11R,14R)-6-[(E)-3-[(2S,3S,6R)-6-bromo-3,7,7-trimethyl-3-trimethylsilyloxyoxepan-2-yl]-1-hydroxyprop-2-enyl]-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-14-yl] acetate.

Molecular Properties

Compound Name[(1S,3R,6S,8S,11R,14R)-6-[(E)-3-[(2S,3S,6R)-6-bromo-3,7,7-trimethyl-3-trimethylsilyloxyoxepan-2-yl]-1-hydroxyprop-2-enyl]-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-14-yl] acetate
PubChem CID71732482
Molecular FormulaC34H59BrO8Si
Molecular Weight703.83 g/mol
Exact Mass702.32
IUPAC Name[(1S,3R,6S,8S,11R,14R)-6-[(E)-3-[(2S,3S,6R)-6-bromo-3,7,7-trimethyl-3-trimethylsilyloxyoxepan-2-yl]-1-hydroxyprop-2-enyl]-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-14-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@]2(C)O[C@@H]3CCC(C(O)/C=C/[C@@H]4OC(C)(C)[C@H](Br)CC[C@]4(C)O[Si](C)(C)C)O[C@@]3(C)CC[C@H]2OC1(C)C
InChIInChI=1S/C34H59BrO8Si/c1-22(36)38-26-17-20-33(7)29(41-31(26,4)5)18-21-32(6)27(42-33)15-13-24(39-32)23(37)12-14-28-34(8,43-44(9,10)11)19-16-25(35)30(2,3)40-28/h12,14,23-29,37H,13,15-21H2,1-11H3/b14-12+/t23?,24?,25-,26-,27-,28+,29-,32+,33+,34+/m1/s1
InChIKeyPFKSQFVJEWOHSA-ZAERIPRESA-N
XLogP7.00
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.83
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,3R,6S,8S,11R,14R)-6-[(E)-3-[(2S,3S,6R)-6-bromo-3,7,7-trimethyl-3-trimethylsilyloxyoxepan-2-yl]-1-hydroxyprop-2-enyl]-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-14-yl] acetate with MolForge

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Related Compounds

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CID 11296851
[(1R,2S,6S,9S,11S,13R)-1,5,9-trimethyl-14-methylidene-15-oxo-10,16,19-trioxatetracyclo[11.3.2.12,5.09,11]nonadecan-6-yl] acetate
CID 171119680
[(1R,2R,5S,7S,10E,12S)-10-formyl-1,5-dimethyl-6-oxatricyclo[10.1.0.05,7]tridec-10-en-2-yl] acetate
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(10-formyl-1,5-dimethyl-6-oxatricyclo[10.1.0.05,7]tridec-10-en-2-yl) acetate
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[(3R,6S)-6-ethenyl-2,2,6-trimethyloxan-3-yl] acetate
CID 21116837
[(1R,4S,6S,7Z,11S)-6-acetyloxy-1,5,5,8-tetramethyl-12-oxabicyclo[9.1.0]dodec-7-en-4-yl] acetate
CID 162914606
(1S,4R,7R)-10-bromo-4-ethoxy-1,4,9,9-tetramethyl-3-pentyl-2,8-dioxabicyclo[5.5.0]dodecane
CID 135069288
[(3S,6R)-6-[(2S,5R)-5-[(2R,4aS,6R,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-5-methyloxolan-2-yl]-2,6-dihydroxy-2-methylheptan-3-yl] acetate
CID 101430053
[(1R,3S,4R,7R,8R,11R,12R)-3-acetyloxy-8-hydroxy-4,8,12-trimethyl-15-methylidene-14-oxo-13,18-dioxatricyclo[10.3.2.14,7]octadecan-11-yl] acetate
CID 163057115
methyl 2-[(1S,2S,5S,7R,9R,12R,13S)-2-acetyloxy-12-hydroxy-1,5,12-trimethyl-6,16-dioxatricyclo[11.2.1.05,7]hexadecan-9-yl]prop-2-enoate
CID 24970577
[(2R)-2-hydroxy-2-[(2S,5R)-5-[(2S,5R)-5-(1-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-methyloxolan-2-yl]ethyl] acetate
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(1S)-4-[(1R,3R,6R,8S,11S,14R)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-yl]-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-4-en-1-ol
CID 10077070

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,6S,8S,11R,14R)-6-[(E)-3-[(2S,3S,6R)-6-bromo-3,7,7-trimethyl-3-trimethylsilyloxyoxepan-2-yl]-1-hydroxyprop-2-enyl]-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-14-yl] acetate?
The IUPAC name of [(1S,3R,6S,8S,11R,14R)-6-[(E)-3-[(2S,3S,6R)-6-bromo-3,7,7-trimethyl-3-trimethylsilyloxyoxepan-2-yl]-1-hydroxyprop-2-enyl]-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-14-yl] acetate (CID 71732482) is [(1S,3R,6S,8S,11R,14R)-6-[(E)-3-[(2S,3S,6R)-6-bromo-3,7,7-trimethyl-3-trimethylsilyloxyoxepan-2-yl]-1-hydroxyprop-2-enyl]-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-14-yl] acetate.
What is the SMILES notation for [(1S,3R,6S,8S,11R,14R)-6-[(E)-3-[(2S,3S,6R)-6-bromo-3,7,7-trimethyl-3-trimethylsilyloxyoxepan-2-yl]-1-hydroxyprop-2-enyl]-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-14-yl] acetate?
The canonical SMILES for [(1S,3R,6S,8S,11R,14R)-6-[(E)-3-[(2S,3S,6R)-6-bromo-3,7,7-trimethyl-3-trimethylsilyloxyoxepan-2-yl]-1-hydroxyprop-2-enyl]-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-14-yl] acetate is CC(=O)O[C@@H]1CC[C@]2(C)O[C@@H]3CCC(C(O)/C=C/[C@@H]4OC(C)(C)[C@H](Br)CC[C@]4(C)O[Si](C)(C)C)O[C@@]3(C)CC[C@H]2OC1(C)C.
What is the InChIKey of [(1S,3R,6S,8S,11R,14R)-6-[(E)-3-[(2S,3S,6R)-6-bromo-3,7,7-trimethyl-3-trimethylsilyloxyoxepan-2-yl]-1-hydroxyprop-2-enyl]-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-14-yl] acetate?
The InChIKey is PFKSQFVJEWOHSA-ZAERIPRESA-N. The full InChI is InChI=1S/C34H59BrO8Si/c1-22(36)38-26-17-20-33(7)29(41-31(26,4)5)18-21-32(6)27(42-33)15-13-24(39-32)23(37)12-14-28-34(8,43-44(9,10)11)19-16-25(35)30(2,3)40-28/h12,14,23-29,37H,13,15-21H2,1-11H3/b14-12+/t23?,24?,25-,26-,27-,28+,29-,32+,33+,34+/m1/s1.
What are the key properties of [(1S,3R,6S,8S,11R,14R)-6-[(E)-3-[(2S,3S,6R)-6-bromo-3,7,7-trimethyl-3-trimethylsilyloxyoxepan-2-yl]-1-hydroxyprop-2-enyl]-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-14-yl] acetate?
[(1S,3R,6S,8S,11R,14R)-6-[(E)-3-[(2S,3S,6R)-6-bromo-3,7,7-trimethyl-3-trimethylsilyloxyoxepan-2-yl]-1-hydroxyprop-2-enyl]-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-14-yl] acetate has a molecular weight of 703.83 g/mol, XLogP of 7.00, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,6S,8S,11R,14R)-6-[(E)-3-[(2S,3S,6R)-6-bromo-3,7,7-trimethyl-3-trimethylsilyloxyoxepan-2-yl]-1-hydroxyprop-2-enyl]-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-14-yl] acetate is sourced from PubChem (CID 71732482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).