[(2R,5R)-2-[(3R,6S)-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate

C63H66O12 — CID 134831006

IUPAC[(2R,5R)-2-[(3R,6S)-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
SMILESCO[C@H]1OC(COCc2ccccc2)[C@@](C)(O[C@H]2OC(COCc3ccccc3)[C@@H](OCc3ccccc3)C(OCc3ccccc3)C2OC(=O)c2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C63H66O12/c1-63(54(45-67-39-47-26-12-4-13-27-47)73-61(65-2)58(70-42-50-32-18-7-19-33-50)59(63)71-43-51-34-20-8-21-35-51)75-62-57(74-60(64)52-36-22-9-23-37-52)56(69-41-49-30-16-6-17-31-49)55(68-40-48-28-14-5-15-29-48)53(72-62)44-66-38-46-24-10-3-11-25-46/h3-37,53-59,61-62H,38-45H2,1-2H3/t53?,54?,55-,56?,57?,58?,59?,61+,62-,63-/m1/s1
InChIKeyAFFHOWZLZBBILA-AAKLCYDDSA-N
MW1015.21 g/mol
LogP10.86
Rot. Bonds25

About [(2R,5R)-2-[(3R,6S)-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate

[(2R,5R)-2-[(3R,6S)-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate (PubChem CID 134831006) has the molecular formula C63H66O12 and a molecular weight of 1015.21 g/mol. Its IUPAC name is [(2R,5R)-2-[(3R,6S)-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,5R)-2-[(3R,6S)-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
PubChem CID134831006
Molecular FormulaC63H66O12
Molecular Weight1015.21 g/mol
Exact Mass1014.46
IUPAC Name[(2R,5R)-2-[(3R,6S)-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
SMILESCO[C@H]1OC(COCc2ccccc2)[C@@](C)(O[C@H]2OC(COCc3ccccc3)[C@@H](OCc3ccccc3)C(OCc3ccccc3)C2OC(=O)c2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C63H66O12/c1-63(54(45-67-39-47-26-12-4-13-27-47)73-61(65-2)58(70-42-50-32-18-7-19-33-50)59(63)71-43-51-34-20-8-21-35-51)75-62-57(74-60(64)52-36-22-9-23-37-52)56(69-41-49-30-16-6-17-31-49)55(68-40-48-28-14-5-15-29-48)53(72-62)44-66-38-46-24-10-3-11-25-46/h3-37,53-59,61-62H,38-45H2,1-2H3/t53?,54?,55-,56?,57?,58?,59?,61+,62-,63-/m1/s1
InChIKeyAFFHOWZLZBBILA-AAKLCYDDSA-N
XLogP10.86
TPSA118.60 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001015.21
LogP ≤ 510.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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

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Related Compounds

[(3R,6S)-4,5-dibenzoyloxy-6-methoxy-2-[[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate
CID 135033257
[(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
[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-phenylmethoxyoxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 101071812
[(2S,3R,4R,5S,6S,7R)-2-methoxy-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)oxepan-3-yl] acetate
CID 101497440
[(3R,4S,5S)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 25265643
[(2R,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methoxy]oxan-3-yl] 4-methoxybenzoate
CID 11446091
[(2R,3R,4S,5R,6S)-4-formyloxy-6-methoxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 10874837
[(2R,3R,4R,5R,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 132937829
[3-[3-acetyloxy-6-methyl-5-phenylmethoxy-4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-methoxy-6-methyl-5-phenylmethoxyoxan-4-yl] benzoate
CID 162883297
[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl benzoate
CID 101204775
[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-[(4-methoxyphenyl)methoxymethyl]-6-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6S)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-3-yl] benzoate
CID 171126488
[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-2-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate
CID 25228933

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-2-[(3R,6S)-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate?
The IUPAC name of [(2R,5R)-2-[(3R,6S)-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate (CID 134831006) is [(2R,5R)-2-[(3R,6S)-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate.
What is the SMILES notation for [(2R,5R)-2-[(3R,6S)-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate?
The canonical SMILES for [(2R,5R)-2-[(3R,6S)-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate is CO[C@H]1OC(COCc2ccccc2)[C@@](C)(O[C@H]2OC(COCc3ccccc3)[C@@H](OCc3ccccc3)C(OCc3ccccc3)C2OC(=O)c2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of [(2R,5R)-2-[(3R,6S)-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate?
The InChIKey is AFFHOWZLZBBILA-AAKLCYDDSA-N. The full InChI is InChI=1S/C63H66O12/c1-63(54(45-67-39-47-26-12-4-13-27-47)73-61(65-2)58(70-42-50-32-18-7-19-33-50)59(63)71-43-51-34-20-8-21-35-51)75-62-57(74-60(64)52-36-22-9-23-37-52)56(69-41-49-30-16-6-17-31-49)55(68-40-48-28-14-5-15-29-48)53(72-62)44-66-38-46-24-10-3-11-25-46/h3-37,53-59,61-62H,38-45H2,1-2H3/t53?,54?,55-,56?,57?,58?,59?,61+,62-,63-/m1/s1.
What are the key properties of [(2R,5R)-2-[(3R,6S)-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate?
[(2R,5R)-2-[(3R,6S)-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate has a molecular weight of 1015.21 g/mol, XLogP of 10.86, 25 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-2-[(3R,6S)-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate is sourced from PubChem (CID 134831006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).