[(3S,4R)-6-[[(2R,3R,6R)-6-fluoro-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] 4-(methylamino)-4-oxobutanoate

C52H58FNO11 — CID 58676463

IUPAC[(3S,4R)-6-[[(2R,3R,6R)-6-fluoro-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] 4-(methylamino)-4-oxobutanoate
SMILESCNC(=O)CCC(=O)O[C@H]1C(C)OC(OC[C@H]2O[C@H](F)C(OCc3ccccc3)C(OCc3ccccc3)[C@@H]2OCc2ccccc2)C(OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C52H58FNO11/c1-36-45(65-44(56)29-28-43(55)54-2)47(58-31-38-20-10-4-11-21-38)50(61-34-41-26-16-7-17-27-41)52(63-36)62-35-42-46(57-30-37-18-8-3-9-19-37)48(59-32-39-22-12-5-13-23-39)49(51(53)64-42)60-33-40-24-14-6-15-25-40/h3-27,36,42,45-52H,28-35H2,1-2H3,(H,54,55)/t36?,42-,45+,46-,47-,48?,49?,50?,51+,52?/m1/s1
InChIKeyOIEWECBFLPTBNS-FWHYQTSCSA-N
MW892.03 g/mol
LogP7.81
Rot. Bonds22

About [(3S,4R)-6-[[(2R,3R,6R)-6-fluoro-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] 4-(methylamino)-4-oxobutanoate

[(3S,4R)-6-[[(2R,3R,6R)-6-fluoro-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] 4-(methylamino)-4-oxobutanoate (PubChem CID 58676463) has the molecular formula C52H58FNO11 and a molecular weight of 892.03 g/mol. Its IUPAC name is [(3S,4R)-6-[[(2R,3R,6R)-6-fluoro-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] 4-(methylamino)-4-oxobutanoate.

Molecular Properties

Compound Name[(3S,4R)-6-[[(2R,3R,6R)-6-fluoro-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] 4-(methylamino)-4-oxobutanoate
PubChem CID58676463
Molecular FormulaC52H58FNO11
Molecular Weight892.03 g/mol
Exact Mass891.40
IUPAC Name[(3S,4R)-6-[[(2R,3R,6R)-6-fluoro-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] 4-(methylamino)-4-oxobutanoate
SMILESCNC(=O)CCC(=O)O[C@H]1C(C)OC(OC[C@H]2O[C@H](F)C(OCc3ccccc3)C(OCc3ccccc3)[C@@H]2OCc2ccccc2)C(OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C52H58FNO11/c1-36-45(65-44(56)29-28-43(55)54-2)47(58-31-38-20-10-4-11-21-38)50(61-34-41-26-16-7-17-27-41)52(63-36)62-35-42-46(57-30-37-18-8-3-9-19-37)48(59-32-39-22-12-5-13-23-39)49(51(53)64-42)60-33-40-24-14-6-15-25-40/h3-27,36,42,45-52H,28-35H2,1-2H3,(H,54,55)/t36?,42-,45+,46-,47-,48?,49?,50?,51+,52?/m1/s1
InChIKeyOIEWECBFLPTBNS-FWHYQTSCSA-N
XLogP7.81
TPSA129.24 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500892.03
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze [(3S,4R)-6-[[(2R,3R,6R)-6-fluoro-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] 4-(methylamino)-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-6-[[(2R,3R,6R)-6-fluoro-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] 4-(methylamino)-4-oxobutanoate?
The IUPAC name of [(3S,4R)-6-[[(2R,3R,6R)-6-fluoro-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] 4-(methylamino)-4-oxobutanoate (CID 58676463) is [(3S,4R)-6-[[(2R,3R,6R)-6-fluoro-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] 4-(methylamino)-4-oxobutanoate.
What is the SMILES notation for [(3S,4R)-6-[[(2R,3R,6R)-6-fluoro-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] 4-(methylamino)-4-oxobutanoate?
The canonical SMILES for [(3S,4R)-6-[[(2R,3R,6R)-6-fluoro-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] 4-(methylamino)-4-oxobutanoate is CNC(=O)CCC(=O)O[C@H]1C(C)OC(OC[C@H]2O[C@H](F)C(OCc3ccccc3)C(OCc3ccccc3)[C@@H]2OCc2ccccc2)C(OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of [(3S,4R)-6-[[(2R,3R,6R)-6-fluoro-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] 4-(methylamino)-4-oxobutanoate?
The InChIKey is OIEWECBFLPTBNS-FWHYQTSCSA-N. The full InChI is InChI=1S/C52H58FNO11/c1-36-45(65-44(56)29-28-43(55)54-2)47(58-31-38-20-10-4-11-21-38)50(61-34-41-26-16-7-17-27-41)52(63-36)62-35-42-46(57-30-37-18-8-3-9-19-37)48(59-32-39-22-12-5-13-23-39)49(51(53)64-42)60-33-40-24-14-6-15-25-40/h3-27,36,42,45-52H,28-35H2,1-2H3,(H,54,55)/t36?,42-,45+,46-,47-,48?,49?,50?,51+,52?/m1/s1.
What are the key properties of [(3S,4R)-6-[[(2R,3R,6R)-6-fluoro-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] 4-(methylamino)-4-oxobutanoate?
[(3S,4R)-6-[[(2R,3R,6R)-6-fluoro-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] 4-(methylamino)-4-oxobutanoate has a molecular weight of 892.03 g/mol, XLogP of 7.81, 22 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-6-[[(2R,3R,6R)-6-fluoro-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] 4-(methylamino)-4-oxobutanoate is sourced from PubChem (CID 58676463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).