[(3R,4S)-5-acetamido-3,4-bis(phenylmethoxy)oxan-2-yl]methyl sulfate

C22H26NO8S- — CID 140519564

IUPAC[(3R,4S)-5-acetamido-3,4-bis(phenylmethoxy)oxan-2-yl]methyl sulfate
SMILESCC(=O)NC1COC(COS(=O)(=O)[O-])[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C22H27NO8S/c1-16(24)23-19-14-28-20(15-31-32(25,26)27)22(30-13-18-10-6-3-7-11-18)21(19)29-12-17-8-4-2-5-9-17/h2-11,19-22H,12-15H2,1H3,(H,23,24)(H,25,26,27)/p-1/t19?,20?,21-,22-/m0/s1
InChIKeyMVSGXDXQLYRNRJ-UJKMTWAASA-M
MW464.52 g/mol
LogP1.54
Rot. Bonds10

About [(3R,4S)-5-acetamido-3,4-bis(phenylmethoxy)oxan-2-yl]methyl sulfate

[(3R,4S)-5-acetamido-3,4-bis(phenylmethoxy)oxan-2-yl]methyl sulfate (PubChem CID 140519564) has the molecular formula C22H26NO8S- and a molecular weight of 464.52 g/mol. Its IUPAC name is [(3R,4S)-5-acetamido-3,4-bis(phenylmethoxy)oxan-2-yl]methyl sulfate.

Molecular Properties

Compound Name[(3R,4S)-5-acetamido-3,4-bis(phenylmethoxy)oxan-2-yl]methyl sulfate
PubChem CID140519564
Molecular FormulaC22H26NO8S-
Molecular Weight464.52 g/mol
Exact Mass464.14
IUPAC Name[(3R,4S)-5-acetamido-3,4-bis(phenylmethoxy)oxan-2-yl]methyl sulfate
SMILESCC(=O)NC1COC(COS(=O)(=O)[O-])[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C22H27NO8S/c1-16(24)23-19-14-28-20(15-31-32(25,26)27)22(30-13-18-10-6-3-7-11-18)21(19)29-12-17-8-4-2-5-9-17/h2-11,19-22H,12-15H2,1H3,(H,23,24)(H,25,26,27)/p-1/t19?,20?,21-,22-/m0/s1
InChIKeyMVSGXDXQLYRNRJ-UJKMTWAASA-M
XLogP1.54
TPSA123.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(3S,4R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 163997809
[(3S,4R)-5-acetamido-3-methyl-4-phenylmethoxyoxan-2-yl]methyl hydrogen sulfate
CID 87102883
[(3S,4R)-5-acetamido-3-methyl-4-phenylmethoxyoxan-2-yl]methyl acetate
CID 66677372
[(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
N-[[(3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]methyl]acetamide
CID 156818521
N-[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-1,1,1-trifluoromethanesulfonamide
CID 166975304
2,2,2-trifluoro-N-[(3S,4S,5R,6S)-5-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 174153791
N-[(3S,4R,5S,6R)-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 167040683
N-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetamide
CID 10627095
N-[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-3-yl]acetamide
CID 15386580
5-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
CID 166975544

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-5-acetamido-3,4-bis(phenylmethoxy)oxan-2-yl]methyl sulfate?
The IUPAC name of [(3R,4S)-5-acetamido-3,4-bis(phenylmethoxy)oxan-2-yl]methyl sulfate (CID 140519564) is [(3R,4S)-5-acetamido-3,4-bis(phenylmethoxy)oxan-2-yl]methyl sulfate.
What is the SMILES notation for [(3R,4S)-5-acetamido-3,4-bis(phenylmethoxy)oxan-2-yl]methyl sulfate?
The canonical SMILES for [(3R,4S)-5-acetamido-3,4-bis(phenylmethoxy)oxan-2-yl]methyl sulfate is CC(=O)NC1COC(COS(=O)(=O)[O-])[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of [(3R,4S)-5-acetamido-3,4-bis(phenylmethoxy)oxan-2-yl]methyl sulfate?
The InChIKey is MVSGXDXQLYRNRJ-UJKMTWAASA-M. The full InChI is InChI=1S/C22H27NO8S/c1-16(24)23-19-14-28-20(15-31-32(25,26)27)22(30-13-18-10-6-3-7-11-18)21(19)29-12-17-8-4-2-5-9-17/h2-11,19-22H,12-15H2,1H3,(H,23,24)(H,25,26,27)/p-1/t19?,20?,21-,22-/m0/s1.
What are the key properties of [(3R,4S)-5-acetamido-3,4-bis(phenylmethoxy)oxan-2-yl]methyl sulfate?
[(3R,4S)-5-acetamido-3,4-bis(phenylmethoxy)oxan-2-yl]methyl sulfate has a molecular weight of 464.52 g/mol, XLogP of 1.54, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-5-acetamido-3,4-bis(phenylmethoxy)oxan-2-yl]methyl sulfate is sourced from PubChem (CID 140519564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).