[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl] 4-methoxybenzoate

C33H38O10Si — CID 10746466

IUPAC[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)O[C@H]2[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OCC[Si](C)(C)C)O[C@@H]2CO)cc1
InChIInChI=1S/C33H38O10Si/c1-38-25-17-15-24(16-18-25)32(37)41-27-26(21-34)40-33(39-19-20-44(2,3)4)29(43-31(36)23-13-9-6-10-14-23)28(27)42-30(35)22-11-7-5-8-12-22/h5-18,26-29,33-34H,19-21H2,1-4H3/t26-,27-,28+,29-,33-/m1/s1
InChIKeyLSCHHUFDPSTKPF-CLFGJDMISA-N
MW622.74 g/mol
LogP4.74
Rot. Bonds12

About [(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl] 4-methoxybenzoate

[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl] 4-methoxybenzoate (PubChem CID 10746466) has the molecular formula C33H38O10Si and a molecular weight of 622.74 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl] 4-methoxybenzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl] 4-methoxybenzoate
PubChem CID10746466
Molecular FormulaC33H38O10Si
Molecular Weight622.74 g/mol
Exact Mass622.22
IUPAC Name[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)O[C@H]2[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OCC[Si](C)(C)C)O[C@@H]2CO)cc1
InChIInChI=1S/C33H38O10Si/c1-38-25-17-15-24(16-18-25)32(37)41-27-26(21-34)40-33(39-19-20-44(2,3)4)29(43-31(36)23-13-9-6-10-14-23)28(27)42-30(35)22-11-7-5-8-12-22/h5-18,26-29,33-34H,19-21H2,1-4H3/t26-,27-,28+,29-,33-/m1/s1
InChIKeyLSCHHUFDPSTKPF-CLFGJDMISA-N
XLogP4.74
TPSA126.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.74
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(bromomethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl] 4-methoxybenzoate
CID 10842313
[(2R,3R,4S,5S)-4,5,6-tribenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 67432816
[(2R,3S,4S,5R,6S)-4,5,6-tribenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 140969233
[(2R,3R,4S,5R)-4,5,6-tribenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 10841228
[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-6-[(Z)-hex-3-enoxy]-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 11692701
[(2S,3S,4R,5S,6R)-4,5-dibenzoyloxy-6-(hydroxymethyl)-2-(2-trimethylsilylethyl)oxan-3-yl] benzoate
CID 101273321
[(2R,3S,4R,5R,6R)-4-benzoyloxy-5-hydroxy-2-(hydroxymethyl)-6-[(4-methoxyphenyl)methoxy]oxan-3-yl] benzoate
CID 102573418
[(3R,4S,6R)-5-benzoyloxy-2-(hydroxymethyl)-3,6-dimethoxyoxan-4-yl] benzoate
CID 122425622
[(2S,3R,4R,5S,6S)-5-acetyloxy-3-benzoyloxy-2-[(2R,3S,4S,5R,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-(2-trimethylsilylethoxy)oxan-4-yl]oxy-6-methyloxan-4-yl] benzoate
CID 11803367
[(2R,3S,4R,5R,6R)-3,4-dibenzoyloxy-5-hydroxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl benzoate
CID 102271030
[(2R,3R,4S,5S,6S)-6-(3-azidopropoxy)-4,5-dibenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 71712501
[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-hydroxyoxan-2-yl]methoxy]oxan-3-yl] benzoate
CID 126708366

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl] 4-methoxybenzoate?
The IUPAC name of [(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl] 4-methoxybenzoate (CID 10746466) is [(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl] 4-methoxybenzoate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl] 4-methoxybenzoate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl] 4-methoxybenzoate is COc1ccc(C(=O)O[C@H]2[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OCC[Si](C)(C)C)O[C@@H]2CO)cc1.
What is the InChIKey of [(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl] 4-methoxybenzoate?
The InChIKey is LSCHHUFDPSTKPF-CLFGJDMISA-N. The full InChI is InChI=1S/C33H38O10Si/c1-38-25-17-15-24(16-18-25)32(37)41-27-26(21-34)40-33(39-19-20-44(2,3)4)29(43-31(36)23-13-9-6-10-14-23)28(27)42-30(35)22-11-7-5-8-12-22/h5-18,26-29,33-34H,19-21H2,1-4H3/t26-,27-,28+,29-,33-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl] 4-methoxybenzoate?
[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl] 4-methoxybenzoate has a molecular weight of 622.74 g/mol, XLogP of 4.74, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl] 4-methoxybenzoate is sourced from PubChem (CID 10746466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).