methyl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-3-propan-2-ylidene-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate

C15H25NO9 — CID 174895068

IUPACmethyl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-3-propan-2-ylidene-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
SMILESCOC(=O)C1(O)O[C@@H](C(O)C(O)CO)[C@H](NC(C)=O)[C@@H](O)C1=C(C)C
InChIInChI=1S/C15H25NO9/c1-6(2)9-12(21)10(16-7(3)18)13(11(20)8(19)5-17)25-15(9,23)14(22)24-4/h8,10-13,17,19-21,23H,5H2,1-4H3,(H,16,18)/t8?,10-,11?,12+,13-,15?/m1/s1
InChIKeyAPVIBIKGZBOSJV-RSIOPFLYSA-N
MW363.36 g/mol
LogP-2.84
Rot. Bonds5

About methyl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-3-propan-2-ylidene-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate

methyl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-3-propan-2-ylidene-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate (PubChem CID 174895068) has the molecular formula C15H25NO9 and a molecular weight of 363.36 g/mol. Its IUPAC name is methyl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-3-propan-2-ylidene-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-3-propan-2-ylidene-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
PubChem CID174895068
Molecular FormulaC15H25NO9
Molecular Weight363.36 g/mol
Exact Mass363.15
IUPAC Namemethyl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-3-propan-2-ylidene-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
SMILESCOC(=O)C1(O)O[C@@H](C(O)C(O)CO)[C@H](NC(C)=O)[C@@H](O)C1=C(C)C
InChIInChI=1S/C15H25NO9/c1-6(2)9-12(21)10(16-7(3)18)13(11(20)8(19)5-17)25-15(9,23)14(22)24-4/h8,10-13,17,19-21,23H,5H2,1-4H3,(H,16,18)/t8?,10-,11?,12+,13-,15?/m1/s1
InChIKeyAPVIBIKGZBOSJV-RSIOPFLYSA-N
XLogP-2.84
TPSA165.78 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.36
LogP ≤ 5-2.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,4S,5S)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 123135732
methyl (2S,4R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 71216033
methyl (4S,5R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 138059387
methyl (2S,5R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 6409681
methyl (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 13151896
methyl (2S,3S,4R,5R,6R)-5-acetamido-2,3-dibromo-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 134937101
methyl 5-acetamido-2-chloro-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
CID 165340144
acetyl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
CID 139533948
methyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 118736817
fluoro (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
CID 174745852
butan-2-yl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
CID 175567288
ethyl 5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
CID 75986680

Frequently Asked Questions

What is the IUPAC name of methyl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-3-propan-2-ylidene-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate?
The IUPAC name of methyl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-3-propan-2-ylidene-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate (CID 174895068) is methyl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-3-propan-2-ylidene-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate.
What is the SMILES notation for methyl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-3-propan-2-ylidene-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate?
The canonical SMILES for methyl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-3-propan-2-ylidene-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate is COC(=O)C1(O)O[C@@H](C(O)C(O)CO)[C@H](NC(C)=O)[C@@H](O)C1=C(C)C.
What is the InChIKey of methyl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-3-propan-2-ylidene-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate?
The InChIKey is APVIBIKGZBOSJV-RSIOPFLYSA-N. The full InChI is InChI=1S/C15H25NO9/c1-6(2)9-12(21)10(16-7(3)18)13(11(20)8(19)5-17)25-15(9,23)14(22)24-4/h8,10-13,17,19-21,23H,5H2,1-4H3,(H,16,18)/t8?,10-,11?,12+,13-,15?/m1/s1.
What are the key properties of methyl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-3-propan-2-ylidene-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate?
methyl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-3-propan-2-ylidene-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate has a molecular weight of 363.36 g/mol, XLogP of -2.84, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-3-propan-2-ylidene-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate is sourced from PubChem (CID 174895068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).