[(2S,3S,4S,5S,6S)-3-acetamido-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate

C25H31NO7 — CID 11155323

IUPAC[(2S,3S,4S,5S,6S)-3-acetamido-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
SMILESCO[C@H]1O[C@H](COC(C)=O)[C@H](NC(C)=O)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C25H31NO7/c1-17(27)26-22-21(16-30-18(2)28)33-25(29-3)24(32-15-20-12-8-5-9-13-20)23(22)31-14-19-10-6-4-7-11-19/h4-13,21-25H,14-16H2,1-3H3,(H,26,27)/t21-,22+,23+,24+,25+/m1/s1
InChIKeyPMPIFIBFEYVGCR-RYWAYVEBSA-N
MW457.52 g/mol
LogP2.60
Rot. Bonds10

About [(2S,3S,4S,5S,6S)-3-acetamido-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate

[(2S,3S,4S,5S,6S)-3-acetamido-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate (PubChem CID 11155323) has the molecular formula C25H31NO7 and a molecular weight of 457.52 g/mol. Its IUPAC name is [(2S,3S,4S,5S,6S)-3-acetamido-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3S,4S,5S,6S)-3-acetamido-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
PubChem CID11155323
Molecular FormulaC25H31NO7
Molecular Weight457.52 g/mol
Exact Mass457.21
IUPAC Name[(2S,3S,4S,5S,6S)-3-acetamido-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
SMILESCO[C@H]1O[C@H](COC(C)=O)[C@H](NC(C)=O)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C25H31NO7/c1-17(27)26-22-21(16-30-18(2)28)33-25(29-3)24(32-15-20-12-8-5-9-13-20)23(22)31-14-19-10-6-4-7-11-19/h4-13,21-25H,14-16H2,1-3H3,(H,26,27)/t21-,22+,23+,24+,25+/m1/s1
InChIKeyPMPIFIBFEYVGCR-RYWAYVEBSA-N
XLogP2.60
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2S,3S,4S,5S,6S)-3-acetamido-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3S,4R,5R,6R)-5-acetamido-3-acetyloxy-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 131698609
[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 14860180
[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methoxy-3-phenylmethoxyoxan-2-yl]methyl acetate
CID 101415986
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(2R,3R,4S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-3,5-bis(phenylmethoxy)oxan-4-yl]oxyoxan-2-yl]methyl acetate
CID 57386748
[(2S,3R,4S,5S,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 91699912
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 132563961
[(2R,3R,4S,5S,6S)-6-[(2S,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 100984999
N-[[(2R,3S,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]acetamide
CID 90113504
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-phenylmethoxyoxan-4-yl]oxyoxan-2-yl]methyl acetate
CID 11274104
[(2R,3R,4R,5S)-5-acetyloxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl acetate
CID 134882849
methyl (2S)-2-[(2S,4S,5S)-6-(acetyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxypropanoate
CID 170518379
N-[(2S,3R,4R,5S,6R)-5-hydroxy-2-methoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 11200838

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5S,6S)-3-acetamido-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate?
The IUPAC name of [(2S,3S,4S,5S,6S)-3-acetamido-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate (CID 11155323) is [(2S,3S,4S,5S,6S)-3-acetamido-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3S,4S,5S,6S)-3-acetamido-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3S,4S,5S,6S)-3-acetamido-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate is CO[C@H]1O[C@H](COC(C)=O)[C@H](NC(C)=O)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of [(2S,3S,4S,5S,6S)-3-acetamido-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate?
The InChIKey is PMPIFIBFEYVGCR-RYWAYVEBSA-N. The full InChI is InChI=1S/C25H31NO7/c1-17(27)26-22-21(16-30-18(2)28)33-25(29-3)24(32-15-20-12-8-5-9-13-20)23(22)31-14-19-10-6-4-7-11-19/h4-13,21-25H,14-16H2,1-3H3,(H,26,27)/t21-,22+,23+,24+,25+/m1/s1.
What are the key properties of [(2S,3S,4S,5S,6S)-3-acetamido-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate?
[(2S,3S,4S,5S,6S)-3-acetamido-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate has a molecular weight of 457.52 g/mol, XLogP of 2.60, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5S,6S)-3-acetamido-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate is sourced from PubChem (CID 11155323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).