methyl (3aR,6R,7aR)-2-oxo-6-phenylsulfanyl-4-[(1R,2R)-1,2,3-trihydroxypropyl]-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate

C17H21NO8S — CID 58153184

IUPACmethyl (3aR,6R,7aR)-2-oxo-6-phenylsulfanyl-4-[(1R,2R)-1,2,3-trihydroxypropyl]-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate
SMILESCOC(=O)[C@]1(Sc2ccccc2)C[C@H]2OC(=O)N[C@H]2C([C@H](O)[C@H](O)CO)O1
InChIInChI=1S/C17H21NO8S/c1-24-15(22)17(27-9-5-3-2-4-6-9)7-11-12(18-16(23)25-11)14(26-17)13(21)10(20)8-19/h2-6,10-14,19-21H,7-8H2,1H3,(H,18,23)/t10-,11-,12-,13-,14?,17-/m1/s1
InChIKeyPWTWMNLOCAQKPJ-CAWDYREWSA-N
MW399.42 g/mol
LogP-0.37
Rot. Bonds6

About methyl (3aR,6R,7aR)-2-oxo-6-phenylsulfanyl-4-[(1R,2R)-1,2,3-trihydroxypropyl]-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate

methyl (3aR,6R,7aR)-2-oxo-6-phenylsulfanyl-4-[(1R,2R)-1,2,3-trihydroxypropyl]-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate (PubChem CID 58153184) has the molecular formula C17H21NO8S and a molecular weight of 399.42 g/mol. Its IUPAC name is methyl (3aR,6R,7aR)-2-oxo-6-phenylsulfanyl-4-[(1R,2R)-1,2,3-trihydroxypropyl]-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,6R,7aR)-2-oxo-6-phenylsulfanyl-4-[(1R,2R)-1,2,3-trihydroxypropyl]-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate
PubChem CID58153184
Molecular FormulaC17H21NO8S
Molecular Weight399.42 g/mol
Exact Mass399.10
IUPAC Namemethyl (3aR,6R,7aR)-2-oxo-6-phenylsulfanyl-4-[(1R,2R)-1,2,3-trihydroxypropyl]-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate
SMILESCOC(=O)[C@]1(Sc2ccccc2)C[C@H]2OC(=O)N[C@H]2C([C@H](O)[C@H](O)CO)O1
InChIInChI=1S/C17H21NO8S/c1-24-15(22)17(27-9-5-3-2-4-6-9)7-11-12(18-16(23)25-11)14(26-17)13(21)10(20)8-19/h2-6,10-14,19-21H,7-8H2,1H3,(H,18,23)/t10-,11-,12-,13-,14?,17-/m1/s1
InChIKeyPWTWMNLOCAQKPJ-CAWDYREWSA-N
XLogP-0.37
TPSA134.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 5-0.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl (3aR,6R,7aR)-2-oxo-6-phenylsulfanyl-4-[(1R,2R)-1,2,3-trihydroxypropyl]-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate with MolForge

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Related Compounds

methyl (2R,3S,4R,5S,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,3-diacetyloxy-2-hydroxypropyl]-2-fluoro-3-phenylsulfanyloxane-2-carboxylate
CID 11827826
methyl 5-acetamido-4-acetyloxy-6-[(1R,2R)-1,3-diacetyloxy-2-hydroxypropyl]-2-fluoro-3-phenylsulfanyloxane-2-carboxylate
CID 135077664
Methyl phenyl 5-acetamido-4,7,8,9-tetra-O-acetyl-3,5-dideoxy-2-thio-D-galacto-non-2-ulopyranosidonate
CID 11734585
methyl (2R,4S,5R,6R)-6-[(1S,2R)-3-amino-1-fluoro-2-hydroxypropyl]-4-hydroxy-2-(4-methylphenyl)sulfanyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carboxylate
CID 176128199
methyl (2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-1-fluoro-2,3-dihydroxypropyl]-4-hydroxy-2-(4-methylphenyl)sulfanyloxane-2-carboxylate
CID 176128540
methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(benzenesulfonyl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 11028491
PER-O-ACETYL-alpha-THIOPHENYL-N-ACETYLNEURAMINIC METHYL ESTER
CID 11238609
Methyl (Phenyl 5-Acetamido-7,8,9-tri-O-acetyl-5-N,4-O-carbonyl-3,5-dideoxy-2-thio-beta-D-glycero-D-galacto-2-nonulopyranosid)onate
CID 16121250
methyl (2R,4S,5R,6R)-4-acetyloxy-5-(ethanethioylamino)-2-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 16724929
methyl (3aR,4R,6S,7aS)-3-acetyl-6-(4-methylphenyl)sulfanyl-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate
CID 44604366
Phenyl-N-acetyl-alpha-neuraminyl-beta-2,3-D-galactopyranosyl-1,4-(1-thio-beta-D-glucopyranoside)
CID 45100516
Phenyl-N-acetyl-alpha-neuraminyl-beta-2,6-D-galactopyranosyl-1,4-(1-thio-beta-D-glucopyranoside)
CID 45100518

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,6R,7aR)-2-oxo-6-phenylsulfanyl-4-[(1R,2R)-1,2,3-trihydroxypropyl]-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate?
The IUPAC name of methyl (3aR,6R,7aR)-2-oxo-6-phenylsulfanyl-4-[(1R,2R)-1,2,3-trihydroxypropyl]-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate (CID 58153184) is methyl (3aR,6R,7aR)-2-oxo-6-phenylsulfanyl-4-[(1R,2R)-1,2,3-trihydroxypropyl]-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate.
What is the SMILES notation for methyl (3aR,6R,7aR)-2-oxo-6-phenylsulfanyl-4-[(1R,2R)-1,2,3-trihydroxypropyl]-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate?
The canonical SMILES for methyl (3aR,6R,7aR)-2-oxo-6-phenylsulfanyl-4-[(1R,2R)-1,2,3-trihydroxypropyl]-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate is COC(=O)[C@]1(Sc2ccccc2)C[C@H]2OC(=O)N[C@H]2C([C@H](O)[C@H](O)CO)O1.
What is the InChIKey of methyl (3aR,6R,7aR)-2-oxo-6-phenylsulfanyl-4-[(1R,2R)-1,2,3-trihydroxypropyl]-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate?
The InChIKey is PWTWMNLOCAQKPJ-CAWDYREWSA-N. The full InChI is InChI=1S/C17H21NO8S/c1-24-15(22)17(27-9-5-3-2-4-6-9)7-11-12(18-16(23)25-11)14(26-17)13(21)10(20)8-19/h2-6,10-14,19-21H,7-8H2,1H3,(H,18,23)/t10-,11-,12-,13-,14?,17-/m1/s1.
What are the key properties of methyl (3aR,6R,7aR)-2-oxo-6-phenylsulfanyl-4-[(1R,2R)-1,2,3-trihydroxypropyl]-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate?
methyl (3aR,6R,7aR)-2-oxo-6-phenylsulfanyl-4-[(1R,2R)-1,2,3-trihydroxypropyl]-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate has a molecular weight of 399.42 g/mol, XLogP of -0.37, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,6R,7aR)-2-oxo-6-phenylsulfanyl-4-[(1R,2R)-1,2,3-trihydroxypropyl]-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate is sourced from PubChem (CID 58153184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).