[(2R,3R,4S,5R,6R)-3,4,5-tris[(4-bromobenzoyl)oxy]-6-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxan-2-yl]methyl 4-bromobenzoate

C44H40Br4O10 — CID 10034057

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-tris[(4-bromobenzoyl)oxy]-6-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxan-2-yl]methyl 4-bromobenzoate
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@@H](O[C@@H]1O[C@H](COC(=O)c3ccc(Br)cc3)[C@@H](OC(=O)c3ccc(Br)cc3)[C@H](OC(=O)c3ccc(Br)cc3)[C@H]1OC(=O)c1ccc(Br)cc1)C2
InChIInChI=1S/C44H40Br4O10/c1-43(2)28-20-21-44(43,3)34(22-28)55-42-37(58-41(52)27-10-18-32(48)19-11-27)36(57-40(51)26-8-16-31(47)17-9-26)35(56-39(50)25-6-14-30(46)15-7-25)33(54-42)23-53-38(49)24-4-12-29(45)13-5-24/h4-19,28,33-37,42H,20-23H2,1-3H3/t28-,33-,34+,35-,36+,37-,42+,44+/m1/s1
InChIKeyKCKASXXPCRJXCS-BKBNKTNFSA-N
MW1048.41 g/mol
LogP10.53
Rot. Bonds11

About [(2R,3R,4S,5R,6R)-3,4,5-tris[(4-bromobenzoyl)oxy]-6-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxan-2-yl]methyl 4-bromobenzoate

[(2R,3R,4S,5R,6R)-3,4,5-tris[(4-bromobenzoyl)oxy]-6-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxan-2-yl]methyl 4-bromobenzoate (PubChem CID 10034057) has the molecular formula C44H40Br4O10 and a molecular weight of 1048.41 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-tris[(4-bromobenzoyl)oxy]-6-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxan-2-yl]methyl 4-bromobenzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-tris[(4-bromobenzoyl)oxy]-6-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxan-2-yl]methyl 4-bromobenzoate
PubChem CID10034057
Molecular FormulaC44H40Br4O10
Molecular Weight1048.41 g/mol
Exact Mass1043.94
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-tris[(4-bromobenzoyl)oxy]-6-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxan-2-yl]methyl 4-bromobenzoate
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@@H](O[C@@H]1O[C@H](COC(=O)c3ccc(Br)cc3)[C@@H](OC(=O)c3ccc(Br)cc3)[C@H](OC(=O)c3ccc(Br)cc3)[C@H]1OC(=O)c1ccc(Br)cc1)C2
InChIInChI=1S/C44H40Br4O10/c1-43(2)28-20-21-44(43,3)34(22-28)55-42-37(58-41(52)27-10-18-32(48)19-11-27)36(57-40(51)26-8-16-31(47)17-9-26)35(56-39(50)25-6-14-30(46)15-7-25)33(54-42)23-53-38(49)24-4-12-29(45)13-5-24/h4-19,28,33-37,42H,20-23H2,1-3H3/t28-,33-,34+,35-,36+,37-,42+,44+/m1/s1
InChIKeyKCKASXXPCRJXCS-BKBNKTNFSA-N
XLogP10.53
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001048.41
LogP ≤ 510.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6R)-3,4,5-tris[(4-bromobenzoyl)oxy]-6-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxan-2-yl]methyl 4-bromobenzoate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxan-2-yl]methyl benzoate
CID 10485103
[(2S,3S,4R,5S,6S)-3,4,5,6-tetrakis[(4-bromobenzoyl)oxy]oxan-2-yl]methyl 4-bromobenzoate
CID 10396383
[(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-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,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
[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzoate
CID 100810555
[(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
[(2R,3R,4R,5R,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
CID 100995738
(3,4,5-tribenzoyloxyoxolan-2-yl)methyl benzoate
CID 11979358
[(2S,3R,4R,5R)-3,4,5-tribenzoyloxyoxolan-2-yl]methyl benzoate
CID 124525731
[(2R,3R,4R,5S)-5-acetyloxy-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate
CID 22882839

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-tris[(4-bromobenzoyl)oxy]-6-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxan-2-yl]methyl 4-bromobenzoate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-tris[(4-bromobenzoyl)oxy]-6-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxan-2-yl]methyl 4-bromobenzoate (CID 10034057) is [(2R,3R,4S,5R,6R)-3,4,5-tris[(4-bromobenzoyl)oxy]-6-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxan-2-yl]methyl 4-bromobenzoate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-tris[(4-bromobenzoyl)oxy]-6-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxan-2-yl]methyl 4-bromobenzoate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-tris[(4-bromobenzoyl)oxy]-6-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxan-2-yl]methyl 4-bromobenzoate is CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](O[C@@H]1O[C@H](COC(=O)c3ccc(Br)cc3)[C@@H](OC(=O)c3ccc(Br)cc3)[C@H](OC(=O)c3ccc(Br)cc3)[C@H]1OC(=O)c1ccc(Br)cc1)C2.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-tris[(4-bromobenzoyl)oxy]-6-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxan-2-yl]methyl 4-bromobenzoate?
The InChIKey is KCKASXXPCRJXCS-BKBNKTNFSA-N. The full InChI is InChI=1S/C44H40Br4O10/c1-43(2)28-20-21-44(43,3)34(22-28)55-42-37(58-41(52)27-10-18-32(48)19-11-27)36(57-40(51)26-8-16-31(47)17-9-26)35(56-39(50)25-6-14-30(46)15-7-25)33(54-42)23-53-38(49)24-4-12-29(45)13-5-24/h4-19,28,33-37,42H,20-23H2,1-3H3/t28-,33-,34+,35-,36+,37-,42+,44+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-tris[(4-bromobenzoyl)oxy]-6-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxan-2-yl]methyl 4-bromobenzoate?
[(2R,3R,4S,5R,6R)-3,4,5-tris[(4-bromobenzoyl)oxy]-6-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxan-2-yl]methyl 4-bromobenzoate has a molecular weight of 1048.41 g/mol, XLogP of 10.53, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,4,5-tris[(4-bromobenzoyl)oxy]-6-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxan-2-yl]methyl 4-bromobenzoate is sourced from PubChem (CID 10034057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).