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

C31H51BrO8 — CID 71732483

IUPAC[(1S,3R,6S,8S,11R,14R)-6-[3-[(2S,3S,6R)-6-bromo-3-hydroxy-3,7,7-trimethyloxepan-2-yl]propanoyl]-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(=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/C31H51BrO8/c1-19(33)36-23-14-17-31(8)26(39-28(23,4)5)15-18-30(7)25(40-31)12-10-21(37-30)20(34)9-11-24-29(6,35)16-13-22(32)27(2,3)38-24/h21-26,35H,9-18H2,1-8H3/t21-,22+,23+,24-,25+,26+,29-,30-,31-/m0/s1
InChIKeyKYJQULFTJFSSQG-OMWNDVPRSA-N
MW631.65 g/mol
LogP5.57
Rot. Bonds5

About [(1S,3R,6S,8S,11R,14R)-6-[3-[(2S,3S,6R)-6-bromo-3-hydroxy-3,7,7-trimethyloxepan-2-yl]propanoyl]-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-[3-[(2S,3S,6R)-6-bromo-3-hydroxy-3,7,7-trimethyloxepan-2-yl]propanoyl]-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-14-yl] acetate (PubChem CID 71732483) has the molecular formula C31H51BrO8 and a molecular weight of 631.65 g/mol. Its IUPAC name is [(1S,3R,6S,8S,11R,14R)-6-[3-[(2S,3S,6R)-6-bromo-3-hydroxy-3,7,7-trimethyloxepan-2-yl]propanoyl]-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-[3-[(2S,3S,6R)-6-bromo-3-hydroxy-3,7,7-trimethyloxepan-2-yl]propanoyl]-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-14-yl] acetate
PubChem CID71732483
Molecular FormulaC31H51BrO8
Molecular Weight631.65 g/mol
Exact Mass630.28
IUPAC Name[(1S,3R,6S,8S,11R,14R)-6-[3-[(2S,3S,6R)-6-bromo-3-hydroxy-3,7,7-trimethyloxepan-2-yl]propanoyl]-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(=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/C31H51BrO8/c1-19(33)36-23-14-17-31(8)26(39-28(23,4)5)15-18-30(7)25(40-31)12-10-21(37-30)20(34)9-11-24-29(6,35)16-13-22(32)27(2,3)38-24/h21-26,35H,9-18H2,1-8H3/t21-,22+,23+,24-,25+,26+,29-,30-,31-/m0/s1
InChIKeyKYJQULFTJFSSQG-OMWNDVPRSA-N
XLogP5.57
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.65
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,3R,6S,8S,11R,14R)-6-[3-[(2S,3S,6R)-6-bromo-3-hydroxy-3,7,7-trimethyloxepan-2-yl]propanoyl]-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

1-[(1S,3S,6S,8R,11R,14S)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-yl]ethanone
CID 44248469
(1S,3S,8R,11R)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-one
CID 102432670
(1S,3S,8R,11R,14S)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-one
CID 102432671

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,6S,8S,11R,14R)-6-[3-[(2S,3S,6R)-6-bromo-3-hydroxy-3,7,7-trimethyloxepan-2-yl]propanoyl]-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-[3-[(2S,3S,6R)-6-bromo-3-hydroxy-3,7,7-trimethyloxepan-2-yl]propanoyl]-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-14-yl] acetate (CID 71732483) is [(1S,3R,6S,8S,11R,14R)-6-[3-[(2S,3S,6R)-6-bromo-3-hydroxy-3,7,7-trimethyloxepan-2-yl]propanoyl]-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-[3-[(2S,3S,6R)-6-bromo-3-hydroxy-3,7,7-trimethyloxepan-2-yl]propanoyl]-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-[3-[(2S,3S,6R)-6-bromo-3-hydroxy-3,7,7-trimethyloxepan-2-yl]propanoyl]-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(=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-[3-[(2S,3S,6R)-6-bromo-3-hydroxy-3,7,7-trimethyloxepan-2-yl]propanoyl]-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-14-yl] acetate?
The InChIKey is KYJQULFTJFSSQG-OMWNDVPRSA-N. The full InChI is InChI=1S/C31H51BrO8/c1-19(33)36-23-14-17-31(8)26(39-28(23,4)5)15-18-30(7)25(40-31)12-10-21(37-30)20(34)9-11-24-29(6,35)16-13-22(32)27(2,3)38-24/h21-26,35H,9-18H2,1-8H3/t21-,22+,23+,24-,25+,26+,29-,30-,31-/m0/s1.
What are the key properties of [(1S,3R,6S,8S,11R,14R)-6-[3-[(2S,3S,6R)-6-bromo-3-hydroxy-3,7,7-trimethyloxepan-2-yl]propanoyl]-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-[3-[(2S,3S,6R)-6-bromo-3-hydroxy-3,7,7-trimethyloxepan-2-yl]propanoyl]-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-14-yl] acetate has a molecular weight of 631.65 g/mol, XLogP of 5.57, 5 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-[3-[(2S,3S,6R)-6-bromo-3-hydroxy-3,7,7-trimethyloxepan-2-yl]propanoyl]-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-14-yl] acetate is sourced from PubChem (CID 71732483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).