[(2R,3S,4R,5S,6S)-3,4,6-triacetyloxy-5-(2-methylprop-2-enoylamino)oxan-2-yl]methyl acetate

C18H25NO10 — CID 100860274

IUPAC[(2R,3S,4R,5S,6S)-3,4,6-triacetyloxy-5-(2-methylprop-2-enoylamino)oxan-2-yl]methyl acetate
SMILESC=C(C)C(=O)N[C@@H]1[C@H](OC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C18H25NO10/c1-8(2)17(24)19-14-16(27-11(5)22)15(26-10(4)21)13(7-25-9(3)20)29-18(14)28-12(6)23/h13-16,18H,1,7H2,2-6H3,(H,19,24)/t13-,14+,15-,16-,18-/m1/s1
InChIKeySPMOJIMKIOIXRO-ORDFZIBCSA-N
MW415.40 g/mol
LogP-0.24
Rot. Bonds7

About [(2R,3S,4R,5S,6S)-3,4,6-triacetyloxy-5-(2-methylprop-2-enoylamino)oxan-2-yl]methyl acetate

[(2R,3S,4R,5S,6S)-3,4,6-triacetyloxy-5-(2-methylprop-2-enoylamino)oxan-2-yl]methyl acetate (PubChem CID 100860274) has the molecular formula C18H25NO10 and a molecular weight of 415.40 g/mol. Its IUPAC name is [(2R,3S,4R,5S,6S)-3,4,6-triacetyloxy-5-(2-methylprop-2-enoylamino)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5S,6S)-3,4,6-triacetyloxy-5-(2-methylprop-2-enoylamino)oxan-2-yl]methyl acetate
PubChem CID100860274
Molecular FormulaC18H25NO10
Molecular Weight415.40 g/mol
Exact Mass415.15
IUPAC Name[(2R,3S,4R,5S,6S)-3,4,6-triacetyloxy-5-(2-methylprop-2-enoylamino)oxan-2-yl]methyl acetate
SMILESC=C(C)C(=O)N[C@@H]1[C@H](OC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C18H25NO10/c1-8(2)17(24)19-14-16(27-11(5)22)15(26-10(4)21)13(7-25-9(3)20)29-18(14)28-12(6)23/h13-16,18H,1,7H2,2-6H3,(H,19,24)/t13-,14+,15-,16-,18-/m1/s1
InChIKeySPMOJIMKIOIXRO-ORDFZIBCSA-N
XLogP-0.24
TPSA143.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(2-methylprop-2-enoylamino)oxan-2-yl]methyl acetate
CID 11908295
[(3S,4R,6R)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 24802160
[(2R,3S,4R,5R)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 2817447
[(2R,3R,4S,5R,6S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 26470295
[(2R,3S,4S,5S)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,6-diacetyloxyoxan-2-yl]methyl acetate
CID 71299525
[(2R,3S,4R,5S)-3,4,6-triacetyloxy-5-(methoxycarbonylamino)oxan-2-yl]methyl acetate
CID 10501446
[(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(ethanethioylamino)oxan-2-yl]methyl acetate
CID 11825649
[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
CID 10623108
[(3S,4R)-3,4,6-triacetyloxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
CID 89000497
[(2S,3R,4R,5R,6R)-3,4,6-triacetyloxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
CID 124724036
[(2R,3S,4R,5R)-5-acetamido-4,6-diacetyloxy-3-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 139624318
[(2R,3S,4R,5R)-5-acetamido-4,6-diacetyloxy-3-[(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 12900926

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S,6S)-3,4,6-triacetyloxy-5-(2-methylprop-2-enoylamino)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5S,6S)-3,4,6-triacetyloxy-5-(2-methylprop-2-enoylamino)oxan-2-yl]methyl acetate (CID 100860274) is [(2R,3S,4R,5S,6S)-3,4,6-triacetyloxy-5-(2-methylprop-2-enoylamino)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5S,6S)-3,4,6-triacetyloxy-5-(2-methylprop-2-enoylamino)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5S,6S)-3,4,6-triacetyloxy-5-(2-methylprop-2-enoylamino)oxan-2-yl]methyl acetate is C=C(C)C(=O)N[C@@H]1[C@H](OC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5S,6S)-3,4,6-triacetyloxy-5-(2-methylprop-2-enoylamino)oxan-2-yl]methyl acetate?
The InChIKey is SPMOJIMKIOIXRO-ORDFZIBCSA-N. The full InChI is InChI=1S/C18H25NO10/c1-8(2)17(24)19-14-16(27-11(5)22)15(26-10(4)21)13(7-25-9(3)20)29-18(14)28-12(6)23/h13-16,18H,1,7H2,2-6H3,(H,19,24)/t13-,14+,15-,16-,18-/m1/s1.
What are the key properties of [(2R,3S,4R,5S,6S)-3,4,6-triacetyloxy-5-(2-methylprop-2-enoylamino)oxan-2-yl]methyl acetate?
[(2R,3S,4R,5S,6S)-3,4,6-triacetyloxy-5-(2-methylprop-2-enoylamino)oxan-2-yl]methyl acetate has a molecular weight of 415.40 g/mol, XLogP of -0.24, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S,6S)-3,4,6-triacetyloxy-5-(2-methylprop-2-enoylamino)oxan-2-yl]methyl acetate is sourced from PubChem (CID 100860274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).