[(2R,3R,4R,5R)-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2-methyloxan-3-yl] benzoate

C27H36O7Si — CID 67152952

IUPAC[(2R,3R,4R,5R)-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2-methyloxan-3-yl] benzoate
SMILESCOC1O[C@H](C)[C@@H](OC(=O)c2ccccc2)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C27H36O7Si/c1-18-21(32-24(28)19-14-10-8-11-15-19)22(34-35(6,7)27(2,3)4)23(26(30-5)31-18)33-25(29)20-16-12-9-13-17-20/h8-18,21-23,26H,1-7H3/t18-,21-,22-,23-,26?/m1/s1
InChIKeyJAAGMQOWADOVNK-BLHXIIGOSA-N
MW500.66 g/mol
LogP5.22
Rot. Bonds7

About [(2R,3R,4R,5R)-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2-methyloxan-3-yl] benzoate

[(2R,3R,4R,5R)-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2-methyloxan-3-yl] benzoate (PubChem CID 67152952) has the molecular formula C27H36O7Si and a molecular weight of 500.66 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2-methyloxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2-methyloxan-3-yl] benzoate
PubChem CID67152952
Molecular FormulaC27H36O7Si
Molecular Weight500.66 g/mol
Exact Mass500.22
IUPAC Name[(2R,3R,4R,5R)-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2-methyloxan-3-yl] benzoate
SMILESCOC1O[C@H](C)[C@@H](OC(=O)c2ccccc2)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C27H36O7Si/c1-18-21(32-24(28)19-14-10-8-11-15-19)22(34-35(6,7)27(2,3)4)23(26(30-5)31-18)33-25(29)20-16-12-9-13-17-20/h8-18,21-23,26H,1-7H3/t18-,21-,22-,23-,26?/m1/s1
InChIKeyJAAGMQOWADOVNK-BLHXIIGOSA-N
XLogP5.22
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.66
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-iodo-6-methoxy-2-methyloxan-3-yl] benzoate
CID 11214317
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-methoxy-2-methyloxan-3-yl] benzoate
CID 14094516
[(2S,3R,4R,5S,6R)-4,5-dibenzoyloxy-6-methoxy-2-methyloxan-3-yl] benzoate
CID 14094517
(4,5,6-tribenzoyloxy-2-methyloxan-3-yl) benzoate
CID 4091950
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-[[(2S,3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-iodo-6-methyl-5-phenylmethoxyoxan-2-yl]oxymethyl]-6-methoxyoxan-3-yl] benzoate
CID 102369700
(5-hydroxy-4,6-dimethoxy-2-methyloxan-3-yl) benzoate
CID 58784411
[(2R,3R,4R,5R)-5-hydroxy-4,6-dimethoxy-2-methyloxan-3-yl] benzoate
CID 90733284
[(2S,3S,4R,5R,6R)-5-benzoyloxy-6-methoxy-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate
CID 15173437
[(3R,4R,5S,6R)-2-acetyloxy-4-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-methyloxan-3-yl] benzoate
CID 134971157
[(2R,3R,4S,5S,6R)-4,5-dibenzoyloxy-6-methoxy-2-[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]oxan-3-yl] benzoate
CID 122173450
[(2S,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-methoxy-2-[(2S,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]oxan-3-yl] benzoate
CID 122173471
[(2S,3R,4R,5S,6S)-6-methoxy-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 10434489

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2-methyloxan-3-yl] benzoate?
The IUPAC name of [(2R,3R,4R,5R)-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2-methyloxan-3-yl] benzoate (CID 67152952) is [(2R,3R,4R,5R)-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2-methyloxan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2-methyloxan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,4R,5R)-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2-methyloxan-3-yl] benzoate is COC1O[C@H](C)[C@@H](OC(=O)c2ccccc2)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3R,4R,5R)-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2-methyloxan-3-yl] benzoate?
The InChIKey is JAAGMQOWADOVNK-BLHXIIGOSA-N. The full InChI is InChI=1S/C27H36O7Si/c1-18-21(32-24(28)19-14-10-8-11-15-19)22(34-35(6,7)27(2,3)4)23(26(30-5)31-18)33-25(29)20-16-12-9-13-17-20/h8-18,21-23,26H,1-7H3/t18-,21-,22-,23-,26?/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2-methyloxan-3-yl] benzoate?
[(2R,3R,4R,5R)-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2-methyloxan-3-yl] benzoate has a molecular weight of 500.66 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2-methyloxan-3-yl] benzoate is sourced from PubChem (CID 67152952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).