[(1R,2S,3R,4R,5S)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl] 2-bromobenzoate

C34H31BrO7 — CID 102245632

IUPAC[(1R,2S,3R,4R,5S)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl] 2-bromobenzoate
SMILESO=C(O[C@@]12CO[C@@H](O1)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H]2OCc1ccccc1)c1ccccc1Br
InChIInChI=1S/C34H31BrO7/c35-28-19-11-10-18-27(28)32(36)41-34-23-40-33(42-34)30(38-21-25-14-6-2-7-15-25)29(37-20-24-12-4-1-5-13-24)31(34)39-22-26-16-8-3-9-17-26/h1-19,29-31,33H,20-23H2/t29-,30-,31+,33+,34+/m1/s1
InChIKeyPBIIAEHZOZHDNL-RITFSESDSA-N
MW631.52 g/mol
LogP6.44
Rot. Bonds11

About [(1R,2S,3R,4R,5S)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl] 2-bromobenzoate

[(1R,2S,3R,4R,5S)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl] 2-bromobenzoate (PubChem CID 102245632) has the molecular formula C34H31BrO7 and a molecular weight of 631.52 g/mol. Its IUPAC name is [(1R,2S,3R,4R,5S)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl] 2-bromobenzoate.

Molecular Properties

Compound Name[(1R,2S,3R,4R,5S)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl] 2-bromobenzoate
PubChem CID102245632
Molecular FormulaC34H31BrO7
Molecular Weight631.52 g/mol
Exact Mass630.13
IUPAC Name[(1R,2S,3R,4R,5S)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl] 2-bromobenzoate
SMILESO=C(O[C@@]12CO[C@@H](O1)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H]2OCc1ccccc1)c1ccccc1Br
InChIInChI=1S/C34H31BrO7/c35-28-19-11-10-18-27(28)32(36)41-34-23-40-33(42-34)30(38-21-25-14-6-2-7-15-25)29(37-20-24-12-4-1-5-13-24)31(34)39-22-26-16-8-3-9-17-26/h1-19,29-31,33H,20-23H2/t29-,30-,31+,33+,34+/m1/s1
InChIKeyPBIIAEHZOZHDNL-RITFSESDSA-N
XLogP6.44
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.52
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(1R,2S,3R,4R,5S)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl] 2-bromobenzoate with MolForge

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Related Compounds

[(1S,2S,3S,4S)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol
CID 174043893
2,3,4-tris(phenylmethoxy)-1-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octane
CID 175814041
1-(iodomethyl)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane
CID 175814044
(1S,2R,3R,4R,5S)-4-methyl-2,3-bis(phenylmethoxy)-1-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octane
CID 163488560
methyl (2R,5R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylate
CID 135042253
[(2R)-oxiran-2-yl]methyl 2-bromobenzoate
CID 39733858
(4-chlorophenyl)methyl 2-bromobenzoate
CID 962049
(1R,4R,5R,6S,7R)-6,7-bis(phenylmethoxy)-2,8-dioxabicyclo[3.2.1]octan-4-ol
CID 10947855
methyl (3aR,6S,7R)-6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate
CID 71166517
(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbonyl chloride
CID 15221190
2-[(3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetic acid
CID 54345731
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,4R,5S)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl] 2-bromobenzoate?
The IUPAC name of [(1R,2S,3R,4R,5S)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl] 2-bromobenzoate (CID 102245632) is [(1R,2S,3R,4R,5S)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl] 2-bromobenzoate.
What is the SMILES notation for [(1R,2S,3R,4R,5S)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl] 2-bromobenzoate?
The canonical SMILES for [(1R,2S,3R,4R,5S)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl] 2-bromobenzoate is O=C(O[C@@]12CO[C@@H](O1)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H]2OCc1ccccc1)c1ccccc1Br.
What is the InChIKey of [(1R,2S,3R,4R,5S)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl] 2-bromobenzoate?
The InChIKey is PBIIAEHZOZHDNL-RITFSESDSA-N. The full InChI is InChI=1S/C34H31BrO7/c35-28-19-11-10-18-27(28)32(36)41-34-23-40-33(42-34)30(38-21-25-14-6-2-7-15-25)29(37-20-24-12-4-1-5-13-24)31(34)39-22-26-16-8-3-9-17-26/h1-19,29-31,33H,20-23H2/t29-,30-,31+,33+,34+/m1/s1.
What are the key properties of [(1R,2S,3R,4R,5S)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl] 2-bromobenzoate?
[(1R,2S,3R,4R,5S)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl] 2-bromobenzoate has a molecular weight of 631.52 g/mol, XLogP of 6.44, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,4R,5S)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl] 2-bromobenzoate is sourced from PubChem (CID 102245632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).