[(2S,3S,4R,5S,6S)-3,4,5,6-tetrakis[(4-bromobenzoyl)oxy]oxan-2-yl]methyl 4-bromobenzoate

C41H27Br5O11 — CID 10396383

IUPAC[(2S,3S,4R,5S,6S)-3,4,5,6-tetrakis[(4-bromobenzoyl)oxy]oxan-2-yl]methyl 4-bromobenzoate
SMILESO=C(OC[C@@H]1O[C@@H](OC(=O)c2ccc(Br)cc2)[C@@H](OC(=O)c2ccc(Br)cc2)[C@H](OC(=O)c2ccc(Br)cc2)[C@H]1OC(=O)c1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C41H27Br5O11/c42-27-11-1-22(2-12-27)36(47)52-21-32-33(54-37(48)23-3-13-28(43)14-4-23)34(55-38(49)24-5-15-29(44)16-6-24)35(56-39(50)25-7-17-30(45)18-8-25)41(53-32)57-40(51)26-9-19-31(46)20-10-26/h1-20,32-35,41H,21H2/t32-,33-,34+,35-,41-/m0/s1
InChIKeyOPDIXFAKQNWBNR-OBYUXVPZSA-N
MW1095.18 g/mol
LogP9.91
Rot. Bonds11

About [(2S,3S,4R,5S,6S)-3,4,5,6-tetrakis[(4-bromobenzoyl)oxy]oxan-2-yl]methyl 4-bromobenzoate

[(2S,3S,4R,5S,6S)-3,4,5,6-tetrakis[(4-bromobenzoyl)oxy]oxan-2-yl]methyl 4-bromobenzoate (PubChem CID 10396383) has the molecular formula C41H27Br5O11 and a molecular weight of 1095.18 g/mol. Its IUPAC name is [(2S,3S,4R,5S,6S)-3,4,5,6-tetrakis[(4-bromobenzoyl)oxy]oxan-2-yl]methyl 4-bromobenzoate.

Molecular Properties

Compound Name[(2S,3S,4R,5S,6S)-3,4,5,6-tetrakis[(4-bromobenzoyl)oxy]oxan-2-yl]methyl 4-bromobenzoate
PubChem CID10396383
Molecular FormulaC41H27Br5O11
Molecular Weight1095.18 g/mol
Exact Mass1089.75
IUPAC Name[(2S,3S,4R,5S,6S)-3,4,5,6-tetrakis[(4-bromobenzoyl)oxy]oxan-2-yl]methyl 4-bromobenzoate
SMILESO=C(OC[C@@H]1O[C@@H](OC(=O)c2ccc(Br)cc2)[C@@H](OC(=O)c2ccc(Br)cc2)[C@H](OC(=O)c2ccc(Br)cc2)[C@H]1OC(=O)c1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C41H27Br5O11/c42-27-11-1-22(2-12-27)36(47)52-21-32-33(54-37(48)23-3-13-28(43)14-4-23)34(55-38(49)24-5-15-29(44)16-6-24)35(56-39(50)25-7-17-30(45)18-8-25)41(53-32)57-40(51)26-9-19-31(46)20-10-26/h1-20,32-35,41H,21H2/t32-,33-,34+,35-,41-/m0/s1
InChIKeyOPDIXFAKQNWBNR-OBYUXVPZSA-N
XLogP9.91
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001095.18
LogP ≤ 59.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4R,5R)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
CID 163335544
[(2S,3S,4R,5S,6S)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
CID 124523751
[(2S,3R,4R,5R)-3,4,5-tribenzoyloxyoxolan-2-yl]methyl benzoate
CID 124525731
(3,4,5-tribenzoyloxyoxolan-2-yl)methyl benzoate
CID 11979358
[(2R,3R,4S,5R,6S)-4,5,6-tribenzoyloxy-3-[(2S,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 87439957
[(2R,3R,4S,5R,6R)-3,4,5-tris[(4-bromobenzoyl)oxy]-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl 4-bromobenzoate
CID 11136929
[(2R,3R,4S,5R,6R)-4,5-bis[(4-bromobenzoyl)oxy]-3-hydroxy-6-methoxyoxan-2-yl]methyl 4-bromobenzoate
CID 22858893
[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[(3,5-dihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,5-dihydroxybenzoate
CID 11636473
[(2R,3R,4R,5S)-5-acetyloxy-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate
CID 22882839
[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[(3,4-dimethoxybenzoyl)oxy]oxan-2-yl]methyl 3,4-dimethoxybenzoate
CID 132916927
[(6S)-3,4,5,6-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 163901118
[(2S,3S,4S,5R,6S)-3,4,5,6-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 162366981

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5S,6S)-3,4,5,6-tetrakis[(4-bromobenzoyl)oxy]oxan-2-yl]methyl 4-bromobenzoate?
The IUPAC name of [(2S,3S,4R,5S,6S)-3,4,5,6-tetrakis[(4-bromobenzoyl)oxy]oxan-2-yl]methyl 4-bromobenzoate (CID 10396383) is [(2S,3S,4R,5S,6S)-3,4,5,6-tetrakis[(4-bromobenzoyl)oxy]oxan-2-yl]methyl 4-bromobenzoate.
What is the SMILES notation for [(2S,3S,4R,5S,6S)-3,4,5,6-tetrakis[(4-bromobenzoyl)oxy]oxan-2-yl]methyl 4-bromobenzoate?
The canonical SMILES for [(2S,3S,4R,5S,6S)-3,4,5,6-tetrakis[(4-bromobenzoyl)oxy]oxan-2-yl]methyl 4-bromobenzoate is O=C(OC[C@@H]1O[C@@H](OC(=O)c2ccc(Br)cc2)[C@@H](OC(=O)c2ccc(Br)cc2)[C@H](OC(=O)c2ccc(Br)cc2)[C@H]1OC(=O)c1ccc(Br)cc1)c1ccc(Br)cc1.
What is the InChIKey of [(2S,3S,4R,5S,6S)-3,4,5,6-tetrakis[(4-bromobenzoyl)oxy]oxan-2-yl]methyl 4-bromobenzoate?
The InChIKey is OPDIXFAKQNWBNR-OBYUXVPZSA-N. The full InChI is InChI=1S/C41H27Br5O11/c42-27-11-1-22(2-12-27)36(47)52-21-32-33(54-37(48)23-3-13-28(43)14-4-23)34(55-38(49)24-5-15-29(44)16-6-24)35(56-39(50)25-7-17-30(45)18-8-25)41(53-32)57-40(51)26-9-19-31(46)20-10-26/h1-20,32-35,41H,21H2/t32-,33-,34+,35-,41-/m0/s1.
What are the key properties of [(2S,3S,4R,5S,6S)-3,4,5,6-tetrakis[(4-bromobenzoyl)oxy]oxan-2-yl]methyl 4-bromobenzoate?
[(2S,3S,4R,5S,6S)-3,4,5,6-tetrakis[(4-bromobenzoyl)oxy]oxan-2-yl]methyl 4-bromobenzoate has a molecular weight of 1095.18 g/mol, XLogP of 9.91, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5S,6S)-3,4,5,6-tetrakis[(4-bromobenzoyl)oxy]oxan-2-yl]methyl 4-bromobenzoate is sourced from PubChem (CID 10396383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).