[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(2-bromoethylsulfanyl)oxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate

C83H77BrO21S — CID 101103525

IUPAC[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(2-bromoethylsulfanyl)oxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](SCCBr)O[C@@H]2COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1O[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](O)[C@H]1OCc1ccccc1)c1ccccc1
InChIInChI=1S/C83H77BrO21S/c84-46-47-106-83-74(103-80(91)62-44-26-9-27-45-62)72(101-78(89)60-40-22-7-23-41-60)69(65(99-83)53-96-76(87)58-36-18-5-19-37-58)105-82-73(102-79(90)61-42-24-8-25-43-61)71(100-77(88)59-38-20-6-21-39-59)68(64(98-82)52-95-75(86)57-34-16-4-17-35-57)104-81-70(94-50-56-32-14-3-15-33-56)66(85)67(93-49-55-30-12-2-13-31-55)63(97-81)51-92-48-54-28-10-1-11-29-54/h1-45,63-74,81-83,85H,46-53H2/t63-,64-,65-,66+,67+,68+,69-,70-,71+,72+,73-,74-,81-,82+,83+/m1/s1
InChIKeyLDEXEHPGVUPFBC-KWNFNQMNSA-N
MW1522.48 g/mol
LogP12.42
Rot. Bonds31

About [(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(2-bromoethylsulfanyl)oxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate

[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(2-bromoethylsulfanyl)oxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate (PubChem CID 101103525) has the molecular formula C83H77BrO21S and a molecular weight of 1522.48 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(2-bromoethylsulfanyl)oxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(2-bromoethylsulfanyl)oxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
PubChem CID101103525
Molecular FormulaC83H77BrO21S
Molecular Weight1522.48 g/mol
Exact Mass1520.39
IUPAC Name[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(2-bromoethylsulfanyl)oxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](SCCBr)O[C@@H]2COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1O[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](O)[C@H]1OCc1ccccc1)c1ccccc1
InChIInChI=1S/C83H77BrO21S/c84-46-47-106-83-74(103-80(91)62-44-26-9-27-45-62)72(101-78(89)60-40-22-7-23-41-60)69(65(99-83)53-96-76(87)58-36-18-5-19-37-58)105-82-73(102-79(90)61-42-24-8-25-43-61)71(100-77(88)59-38-20-6-21-39-59)68(64(98-82)52-95-75(86)57-34-16-4-17-35-57)104-81-70(94-50-56-32-14-3-15-33-56)66(85)67(93-49-55-30-12-2-13-31-55)63(97-81)51-92-48-54-28-10-1-11-29-54/h1-45,63-74,81-83,85H,46-53H2/t63-,64-,65-,66+,67+,68+,69-,70-,71+,72+,73-,74-,81-,82+,83+/m1/s1
InChIKeyLDEXEHPGVUPFBC-KWNFNQMNSA-N
XLogP12.42
TPSA251.87 Ų
H-Bond Donors1
H-Bond Acceptors22
Rotatable Bonds31
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001522.48
LogP ≤ 512.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(2-bromoethylsulfanyl)oxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate with MolForge

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Related Compounds

[(2R,3S,4S,5S,6R)-3,5-dibenzoyloxy-4-hydroxy-6-[(2S,3S,4S,5R,6R)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate
CID 90897429
[4,5-dibenzoyloxy-6-methyl-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 21020160
[(2R,3R,4S,5S,6R)-6-[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-phenylmethoxyoxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl benzoate
CID 101078946
[(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-(dicyclohexylmethylsulfanyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 11434789
[(2R,3S,4S,5R,6R)-4,5,6-tris(phenylmethoxy)-3-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 71313933
[(2R,3R,4S,5R,6R)-2-[[(2R,3R,4S,5R,6S)-5-benzoyloxy-4-[(2S,3R,4S,5R,6R)-3-benzoyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-hydroxy-6-[3-(phenylmethoxycarbonylamino)propylsulfanyl]oxan-2-yl]methoxy]-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 100996726
[(2R,3R,4S,5R,6S)-6-[[(3aR,4S,6R,7R,7aS)-4-ethylsulfanyl-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 101179119
[(2R,3R,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-methoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 101147265
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-ethylsulfanyl-2-[[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate
CID 10996757
[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-6-ethylsulfanyl-2-[[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate
CID 134937302
[(2S,3R,4S,5R,6R)-3,5,6-tribenzoyloxy-4-phenylmethoxyoxan-2-yl]methyl benzoate
CID 11490912
[(2R,3R,4S,5S,6R)-2-methoxy-3-phenylmethoxy-6-(phenylmethoxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] benzoate
CID 11804088

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(2-bromoethylsulfanyl)oxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(2-bromoethylsulfanyl)oxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate (CID 101103525) is [(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(2-bromoethylsulfanyl)oxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(2-bromoethylsulfanyl)oxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(2-bromoethylsulfanyl)oxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate is O=C(OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](SCCBr)O[C@@H]2COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1O[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](O)[C@H]1OCc1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(2-bromoethylsulfanyl)oxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate?
The InChIKey is LDEXEHPGVUPFBC-KWNFNQMNSA-N. The full InChI is InChI=1S/C83H77BrO21S/c84-46-47-106-83-74(103-80(91)62-44-26-9-27-45-62)72(101-78(89)60-40-22-7-23-41-60)69(65(99-83)53-96-76(87)58-36-18-5-19-37-58)105-82-73(102-79(90)61-42-24-8-25-43-61)71(100-77(88)59-38-20-6-21-39-59)68(64(98-82)52-95-75(86)57-34-16-4-17-35-57)104-81-70(94-50-56-32-14-3-15-33-56)66(85)67(93-49-55-30-12-2-13-31-55)63(97-81)51-92-48-54-28-10-1-11-29-54/h1-45,63-74,81-83,85H,46-53H2/t63-,64-,65-,66+,67+,68+,69-,70-,71+,72+,73-,74-,81-,82+,83+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(2-bromoethylsulfanyl)oxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate?
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(2-bromoethylsulfanyl)oxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate has a molecular weight of 1522.48 g/mol, XLogP of 12.42, 31 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(2-bromoethylsulfanyl)oxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 101103525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).