[(2R,3R,4S,5R,6R)-4,5-bis[(4-bromobenzoyl)oxy]-3-hydroxy-6-methoxyoxan-2-yl]methyl 4-bromobenzoate

C28H23Br3O9 — CID 22858893

IUPAC[(2R,3R,4S,5R,6R)-4,5-bis[(4-bromobenzoyl)oxy]-3-hydroxy-6-methoxyoxan-2-yl]methyl 4-bromobenzoate
SMILESCO[C@@H]1O[C@H](COC(=O)c2ccc(Br)cc2)[C@@H](O)[C@H](OC(=O)c2ccc(Br)cc2)[C@H]1OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C28H23Br3O9/c1-36-28-24(40-27(35)17-6-12-20(31)13-7-17)23(39-26(34)16-4-10-19(30)11-5-16)22(32)21(38-28)14-37-25(33)15-2-8-18(29)9-3-15/h2-13,21-24,28,32H,14H2,1H3/t21-,22-,23+,24-,28-/m1/s1
InChIKeyRGRHJRDCKYAJIY-SHHGKLNCSA-N
MW743.20 g/mol
LogP5.31
Rot. Bonds8

About [(2R,3R,4S,5R,6R)-4,5-bis[(4-bromobenzoyl)oxy]-3-hydroxy-6-methoxyoxan-2-yl]methyl 4-bromobenzoate

[(2R,3R,4S,5R,6R)-4,5-bis[(4-bromobenzoyl)oxy]-3-hydroxy-6-methoxyoxan-2-yl]methyl 4-bromobenzoate (PubChem CID 22858893) has the molecular formula C28H23Br3O9 and a molecular weight of 743.20 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-4,5-bis[(4-bromobenzoyl)oxy]-3-hydroxy-6-methoxyoxan-2-yl]methyl 4-bromobenzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-4,5-bis[(4-bromobenzoyl)oxy]-3-hydroxy-6-methoxyoxan-2-yl]methyl 4-bromobenzoate
PubChem CID22858893
Molecular FormulaC28H23Br3O9
Molecular Weight743.20 g/mol
Exact Mass739.89
IUPAC Name[(2R,3R,4S,5R,6R)-4,5-bis[(4-bromobenzoyl)oxy]-3-hydroxy-6-methoxyoxan-2-yl]methyl 4-bromobenzoate
SMILESCO[C@@H]1O[C@H](COC(=O)c2ccc(Br)cc2)[C@@H](O)[C@H](OC(=O)c2ccc(Br)cc2)[C@H]1OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C28H23Br3O9/c1-36-28-24(40-27(35)17-6-12-20(31)13-7-17)23(39-26(34)16-4-10-19(30)11-5-16)22(32)21(38-28)14-37-25(33)15-2-8-18(29)9-3-15/h2-13,21-24,28,32H,14H2,1H3/t21-,22-,23+,24-,28-/m1/s1
InChIKeyRGRHJRDCKYAJIY-SHHGKLNCSA-N
XLogP5.31
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.20
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-3-hydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 11113900
[(2R,3S,4S,5R)-4,5-dibenzoyloxy-3-hydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 67119982
[(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,3S,4R,5R,6R)-3-(4-bromobenzoyl)oxy-4,5-dihydroxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl 4-bromobenzoate
CID 102391967
[(2S,3S,4R,5S,6S)-3,4,5,6-tetrakis[(4-bromobenzoyl)oxy]oxan-2-yl]methyl 4-bromobenzoate
CID 10396383
[(2R,3R,4R,5R,6R)-4-benzoyloxy-3,5-dihydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 100995736
[(2R,3S,5S)-3-hydroxy-4,5-dimethoxyoxolan-2-yl]methyl benzoate
CID 70844005
[(2R,3R,4S,5R)-4,5,6-tribenzoyloxy-3-hydroxyoxan-2-yl]methyl benzoate
CID 141003248
[(2R,3R,4R,5R,6R)-3,4-dibenzoyloxy-5-hydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 53473773
[(2R,3R,4R,5R,6R)-3,5-dibenzoyloxy-4-hydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 102185208
[(2S,3S,4S)-5-hydroxy-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate;[(2S,3S,4S)-5-methoxy-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate
CID 159986412
[(2R,3R,4R,5R,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
CID 100995738

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-4,5-bis[(4-bromobenzoyl)oxy]-3-hydroxy-6-methoxyoxan-2-yl]methyl 4-bromobenzoate?
The IUPAC name of [(2R,3R,4S,5R,6R)-4,5-bis[(4-bromobenzoyl)oxy]-3-hydroxy-6-methoxyoxan-2-yl]methyl 4-bromobenzoate (CID 22858893) is [(2R,3R,4S,5R,6R)-4,5-bis[(4-bromobenzoyl)oxy]-3-hydroxy-6-methoxyoxan-2-yl]methyl 4-bromobenzoate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-4,5-bis[(4-bromobenzoyl)oxy]-3-hydroxy-6-methoxyoxan-2-yl]methyl 4-bromobenzoate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-4,5-bis[(4-bromobenzoyl)oxy]-3-hydroxy-6-methoxyoxan-2-yl]methyl 4-bromobenzoate is CO[C@@H]1O[C@H](COC(=O)c2ccc(Br)cc2)[C@@H](O)[C@H](OC(=O)c2ccc(Br)cc2)[C@H]1OC(=O)c1ccc(Br)cc1.
What is the InChIKey of [(2R,3R,4S,5R,6R)-4,5-bis[(4-bromobenzoyl)oxy]-3-hydroxy-6-methoxyoxan-2-yl]methyl 4-bromobenzoate?
The InChIKey is RGRHJRDCKYAJIY-SHHGKLNCSA-N. The full InChI is InChI=1S/C28H23Br3O9/c1-36-28-24(40-27(35)17-6-12-20(31)13-7-17)23(39-26(34)16-4-10-19(30)11-5-16)22(32)21(38-28)14-37-25(33)15-2-8-18(29)9-3-15/h2-13,21-24,28,32H,14H2,1H3/t21-,22-,23+,24-,28-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-4,5-bis[(4-bromobenzoyl)oxy]-3-hydroxy-6-methoxyoxan-2-yl]methyl 4-bromobenzoate?
[(2R,3R,4S,5R,6R)-4,5-bis[(4-bromobenzoyl)oxy]-3-hydroxy-6-methoxyoxan-2-yl]methyl 4-bromobenzoate has a molecular weight of 743.20 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-4,5-bis[(4-bromobenzoyl)oxy]-3-hydroxy-6-methoxyoxan-2-yl]methyl 4-bromobenzoate is sourced from PubChem (CID 22858893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).