[(3S,4R)-5-acetamido-3-methyl-4-phenylmethoxyoxan-2-yl]methyl hydrogen sulfate

C16H23NO7S — CID 87102883

IUPAC[(3S,4R)-5-acetamido-3-methyl-4-phenylmethoxyoxan-2-yl]methyl hydrogen sulfate
SMILESCC(=O)NC1COC(COS(=O)(=O)O)[C@@H](C)[C@H]1OCc1ccccc1
InChIInChI=1S/C16H23NO7S/c1-11-15(10-24-25(19,20)21)22-9-14(17-12(2)18)16(11)23-8-13-6-4-3-5-7-13/h3-7,11,14-16H,8-10H2,1-2H3,(H,17,18)(H,19,20,21)/t11-,14?,15?,16-/m1/s1
InChIKeyQVHWIJPMGNOBEZ-JGVXXWTJSA-N
MW373.43 g/mol
LogP0.93
Rot. Bonds7

About [(3S,4R)-5-acetamido-3-methyl-4-phenylmethoxyoxan-2-yl]methyl hydrogen sulfate

[(3S,4R)-5-acetamido-3-methyl-4-phenylmethoxyoxan-2-yl]methyl hydrogen sulfate (PubChem CID 87102883) has the molecular formula C16H23NO7S and a molecular weight of 373.43 g/mol. Its IUPAC name is [(3S,4R)-5-acetamido-3-methyl-4-phenylmethoxyoxan-2-yl]methyl hydrogen sulfate.

Molecular Properties

Compound Name[(3S,4R)-5-acetamido-3-methyl-4-phenylmethoxyoxan-2-yl]methyl hydrogen sulfate
PubChem CID87102883
Molecular FormulaC16H23NO7S
Molecular Weight373.43 g/mol
Exact Mass373.12
IUPAC Name[(3S,4R)-5-acetamido-3-methyl-4-phenylmethoxyoxan-2-yl]methyl hydrogen sulfate
SMILESCC(=O)NC1COC(COS(=O)(=O)O)[C@@H](C)[C@H]1OCc1ccccc1
InChIInChI=1S/C16H23NO7S/c1-11-15(10-24-25(19,20)21)22-9-14(17-12(2)18)16(11)23-8-13-6-4-3-5-7-13/h3-7,11,14-16H,8-10H2,1-2H3,(H,17,18)(H,19,20,21)/t11-,14?,15?,16-/m1/s1
InChIKeyQVHWIJPMGNOBEZ-JGVXXWTJSA-N
XLogP0.93
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[(3S,4R)-5-acetamido-3-methyl-4-phenylmethoxyoxan-2-yl]methyl acetate
CID 66677372
[(3R,4S)-5-acetamido-3,4-bis(phenylmethoxy)oxan-2-yl]methyl sulfate
CID 140519564
N-[(3S,4R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 163997809
2,2,2-trifluoro-N-[(3S,4S,5R,6S)-5-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 174153791
[(2R,3S,4S,5R,6R)-5-acetamido-3,4-dihydroxy-6-phenylmethoxyoxan-2-yl]methyl hydrogen sulfate
CID 132520647
[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]carbamic acid
CID 166681867
[(3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]carbamic acid
CID 166681876
[(2R,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(sulfooxymethyl)oxan-2-yl]oxy-6-octoxy-3,5-bis(phenylmethoxy)oxan-2-yl]methyl hydrogen sulfate
CID 131723893
(3R,4S,5S,6R)-6-ethyl-5-methyl-4-phenylmethoxyoxane-3-carboxylic acid
CID 174153806
N-[[(3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]methyl]acetamide
CID 156818521
[(2R,3R,4S,5R,6S)-6-[(2R,3R,4S,5R,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl hydrogen sulfate
CID 10534027
[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(sulfooxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl hydrogen sulfate
CID 10843659

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-5-acetamido-3-methyl-4-phenylmethoxyoxan-2-yl]methyl hydrogen sulfate?
The IUPAC name of [(3S,4R)-5-acetamido-3-methyl-4-phenylmethoxyoxan-2-yl]methyl hydrogen sulfate (CID 87102883) is [(3S,4R)-5-acetamido-3-methyl-4-phenylmethoxyoxan-2-yl]methyl hydrogen sulfate.
What is the SMILES notation for [(3S,4R)-5-acetamido-3-methyl-4-phenylmethoxyoxan-2-yl]methyl hydrogen sulfate?
The canonical SMILES for [(3S,4R)-5-acetamido-3-methyl-4-phenylmethoxyoxan-2-yl]methyl hydrogen sulfate is CC(=O)NC1COC(COS(=O)(=O)O)[C@@H](C)[C@H]1OCc1ccccc1.
What is the InChIKey of [(3S,4R)-5-acetamido-3-methyl-4-phenylmethoxyoxan-2-yl]methyl hydrogen sulfate?
The InChIKey is QVHWIJPMGNOBEZ-JGVXXWTJSA-N. The full InChI is InChI=1S/C16H23NO7S/c1-11-15(10-24-25(19,20)21)22-9-14(17-12(2)18)16(11)23-8-13-6-4-3-5-7-13/h3-7,11,14-16H,8-10H2,1-2H3,(H,17,18)(H,19,20,21)/t11-,14?,15?,16-/m1/s1.
What are the key properties of [(3S,4R)-5-acetamido-3-methyl-4-phenylmethoxyoxan-2-yl]methyl hydrogen sulfate?
[(3S,4R)-5-acetamido-3-methyl-4-phenylmethoxyoxan-2-yl]methyl hydrogen sulfate has a molecular weight of 373.43 g/mol, XLogP of 0.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-5-acetamido-3-methyl-4-phenylmethoxyoxan-2-yl]methyl hydrogen sulfate is sourced from PubChem (CID 87102883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).