methyl 3-[[(2R,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]amino]benzoate

C42H43NO7 — CID 102309988

IUPACmethyl 3-[[(2R,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]amino]benzoate
SMILESCOC(=O)c1cccc(N[C@H]2[C@H](OCc3ccccc3)O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)c1
InChIInChI=1S/C42H43NO7/c1-45-41(44)35-23-14-24-36(25-35)43-38-40(48-28-33-19-10-4-11-20-33)39(47-27-32-17-8-3-9-18-32)37(30-46-26-31-15-6-2-7-16-31)50-42(38)49-29-34-21-12-5-13-22-34/h2-25,37-40,42-43H,26-30H2,1H3/t37-,38-,39-,40-,42-/m1/s1
InChIKeyNUIUYPWWZSXOMO-HNYMXLHISA-N
MW673.81 g/mol
LogP7.58
Rot. Bonds16

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

methyl 3-[[(2R,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]amino]benzoate (PubChem CID 102309988) has the molecular formula C42H43NO7 and a molecular weight of 673.81 g/mol. Its IUPAC name is methyl 3-[[(2R,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(2R,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]amino]benzoate
PubChem CID102309988
Molecular FormulaC42H43NO7
Molecular Weight673.81 g/mol
Exact Mass673.30
IUPAC Namemethyl 3-[[(2R,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]amino]benzoate
SMILESCOC(=O)c1cccc(N[C@H]2[C@H](OCc3ccccc3)O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)c1
InChIInChI=1S/C42H43NO7/c1-45-41(44)35-23-14-24-36(25-35)43-38-40(48-28-33-19-10-4-11-20-33)39(47-27-32-17-8-3-9-18-32)37(30-46-26-31-15-6-2-7-16-31)50-42(38)49-29-34-21-12-5-13-22-34/h2-25,37-40,42-43H,26-30H2,1H3/t37-,38-,39-,40-,42-/m1/s1
InChIKeyNUIUYPWWZSXOMO-HNYMXLHISA-N
XLogP7.58
TPSA84.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.81
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

N-[(3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 45050683
[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] benzoate
CID 91699496
N-[(3R,4R,5S,6R)-2-ethoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 102583190
(2R,3R,4R,5S,6R)-5-[(4-methoxyphenyl)methoxy]-N-phenyl-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-3-amine
CID 100969791
methyl 6-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]pyridine-2-carboxylate
CID 102442996
1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
CID 177494460
N-[(2S,3S,4R,5S,6R)-2,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-prop-2-enoxyoxan-3-yl]acetamide
CID 66860325
N-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 122699309
[3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate
CID 561002
[(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
methyl 2-[[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxymethyl]benzoate
CID 101087777
[(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 methyl 3-[[(2R,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]amino]benzoate?
The IUPAC name of methyl 3-[[(2R,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]amino]benzoate (CID 102309988) is methyl 3-[[(2R,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[(2R,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[(2R,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]amino]benzoate is COC(=O)c1cccc(N[C@H]2[C@H](OCc3ccccc3)O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)c1.
What is the InChIKey of methyl 3-[[(2R,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]amino]benzoate?
The InChIKey is NUIUYPWWZSXOMO-HNYMXLHISA-N. The full InChI is InChI=1S/C42H43NO7/c1-45-41(44)35-23-14-24-36(25-35)43-38-40(48-28-33-19-10-4-11-20-33)39(47-27-32-17-8-3-9-18-32)37(30-46-26-31-15-6-2-7-16-31)50-42(38)49-29-34-21-12-5-13-22-34/h2-25,37-40,42-43H,26-30H2,1H3/t37-,38-,39-,40-,42-/m1/s1.
What are the key properties of methyl 3-[[(2R,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]amino]benzoate?
methyl 3-[[(2R,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]amino]benzoate has a molecular weight of 673.81 g/mol, XLogP of 7.58, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2R,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]amino]benzoate is sourced from PubChem (CID 102309988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).