[(1S,3R,6S,8S,11R,14R)-6-[(2R)-4-[(2S,3S,6R)-6-bromo-3-hydroxy-3,7,7-trimethyloxepan-2-yl]-2-hydroxybutan-2-yl]-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-14-yl] acetate

C32H55BrO8 — CID 71732484

IUPAC[(1S,3R,6S,8S,11R,14R)-6-[(2R)-4-[(2S,3S,6R)-6-bromo-3-hydroxy-3,7,7-trimethyloxepan-2-yl]-2-hydroxybutan-2-yl]-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]3CC[C@@H]([C@](C)(O)CC[C@@H]4OC(C)(C)[C@H](Br)CC[C@]4(C)O)O[C@@]3(C)CC[C@H]2OC1(C)C
InChIInChI=1S/C32H55BrO8/c1-20(34)37-22-14-18-32(9)26(39-28(22,4)5)15-19-31(8)25(41-32)11-10-23(40-31)30(7,36)17-13-24-29(6,35)16-12-21(33)27(2,3)38-24/h21-26,35-36H,10-19H2,1-9H3/t21-,22-,23+,24+,25-,26-,29+,30-,31+,32+/m1/s1
InChIKeyFSGNEAJXLTZMHR-RVFSLCPFSA-N
MW647.69 g/mol
LogP5.75
Rot. Bonds5

About [(1S,3R,6S,8S,11R,14R)-6-[(2R)-4-[(2S,3S,6R)-6-bromo-3-hydroxy-3,7,7-trimethyloxepan-2-yl]-2-hydroxybutan-2-yl]-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-[(2R)-4-[(2S,3S,6R)-6-bromo-3-hydroxy-3,7,7-trimethyloxepan-2-yl]-2-hydroxybutan-2-yl]-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-14-yl] acetate (PubChem CID 71732484) has the molecular formula C32H55BrO8 and a molecular weight of 647.69 g/mol. Its IUPAC name is [(1S,3R,6S,8S,11R,14R)-6-[(2R)-4-[(2S,3S,6R)-6-bromo-3-hydroxy-3,7,7-trimethyloxepan-2-yl]-2-hydroxybutan-2-yl]-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-[(2R)-4-[(2S,3S,6R)-6-bromo-3-hydroxy-3,7,7-trimethyloxepan-2-yl]-2-hydroxybutan-2-yl]-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-14-yl] acetate
PubChem CID71732484
Molecular FormulaC32H55BrO8
Molecular Weight647.69 g/mol
Exact Mass646.31
IUPAC Name[(1S,3R,6S,8S,11R,14R)-6-[(2R)-4-[(2S,3S,6R)-6-bromo-3-hydroxy-3,7,7-trimethyloxepan-2-yl]-2-hydroxybutan-2-yl]-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]3CC[C@@H]([C@](C)(O)CC[C@@H]4OC(C)(C)[C@H](Br)CC[C@]4(C)O)O[C@@]3(C)CC[C@H]2OC1(C)C
InChIInChI=1S/C32H55BrO8/c1-20(34)37-22-14-18-32(9)26(39-28(22,4)5)15-19-31(8)25(41-32)11-10-23(40-31)30(7,36)17-13-24-29(6,35)16-12-21(33)27(2,3)38-24/h21-26,35-36H,10-19H2,1-9H3/t21-,22-,23+,24+,25-,26-,29+,30-,31+,32+/m1/s1
InChIKeyFSGNEAJXLTZMHR-RVFSLCPFSA-N
XLogP5.75
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.69
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,3R,6S,8S,11R,14R)-6-[(2R)-4-[(2S,3S,6R)-6-bromo-3-hydroxy-3,7,7-trimethyloxepan-2-yl]-2-hydroxybutan-2-yl]-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-14-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,6S,8S,11R,14R)-6-[(2R)-4-[(2S,3S,6R)-6-bromo-3-hydroxy-3,7,7-trimethyloxepan-2-yl]-2-hydroxybutan-2-yl]-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-[(2R)-4-[(2S,3S,6R)-6-bromo-3-hydroxy-3,7,7-trimethyloxepan-2-yl]-2-hydroxybutan-2-yl]-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-14-yl] acetate (CID 71732484) is [(1S,3R,6S,8S,11R,14R)-6-[(2R)-4-[(2S,3S,6R)-6-bromo-3-hydroxy-3,7,7-trimethyloxepan-2-yl]-2-hydroxybutan-2-yl]-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-[(2R)-4-[(2S,3S,6R)-6-bromo-3-hydroxy-3,7,7-trimethyloxepan-2-yl]-2-hydroxybutan-2-yl]-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-[(2R)-4-[(2S,3S,6R)-6-bromo-3-hydroxy-3,7,7-trimethyloxepan-2-yl]-2-hydroxybutan-2-yl]-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]3CC[C@@H]([C@](C)(O)CC[C@@H]4OC(C)(C)[C@H](Br)CC[C@]4(C)O)O[C@@]3(C)CC[C@H]2OC1(C)C.
What is the InChIKey of [(1S,3R,6S,8S,11R,14R)-6-[(2R)-4-[(2S,3S,6R)-6-bromo-3-hydroxy-3,7,7-trimethyloxepan-2-yl]-2-hydroxybutan-2-yl]-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-14-yl] acetate?
The InChIKey is FSGNEAJXLTZMHR-RVFSLCPFSA-N. The full InChI is InChI=1S/C32H55BrO8/c1-20(34)37-22-14-18-32(9)26(39-28(22,4)5)15-19-31(8)25(41-32)11-10-23(40-31)30(7,36)17-13-24-29(6,35)16-12-21(33)27(2,3)38-24/h21-26,35-36H,10-19H2,1-9H3/t21-,22-,23+,24+,25-,26-,29+,30-,31+,32+/m1/s1.
What are the key properties of [(1S,3R,6S,8S,11R,14R)-6-[(2R)-4-[(2S,3S,6R)-6-bromo-3-hydroxy-3,7,7-trimethyloxepan-2-yl]-2-hydroxybutan-2-yl]-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-[(2R)-4-[(2S,3S,6R)-6-bromo-3-hydroxy-3,7,7-trimethyloxepan-2-yl]-2-hydroxybutan-2-yl]-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-14-yl] acetate has a molecular weight of 647.69 g/mol, XLogP of 5.75, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,6S,8S,11R,14R)-6-[(2R)-4-[(2S,3S,6R)-6-bromo-3-hydroxy-3,7,7-trimethyloxepan-2-yl]-2-hydroxybutan-2-yl]-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-14-yl] acetate is sourced from PubChem (CID 71732484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).