[(2R,3R,4R,5R,6S)-5-acetamido-3-acetyloxy-6-acetylsulfanyl-4-(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate

C22H35NO9S — CID 102260387

IUPAC[(2R,3R,4R,5R,6S)-5-acetamido-3-acetyloxy-6-acetylsulfanyl-4-(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(=O)N[C@@H]1[C@@H](OC(=O)C(C)(C)C)[C@@H](OC(C)=O)[C@@H](COC(=O)C(C)(C)C)O[C@H]1SC(C)=O
InChIInChI=1S/C22H35NO9S/c1-11(24)23-15-17(32-20(28)22(7,8)9)16(30-12(2)25)14(31-18(15)33-13(3)26)10-29-19(27)21(4,5)6/h14-18H,10H2,1-9H3,(H,23,24)/t14-,15-,16+,17-,18+/m1/s1
InChIKeyIPGZPRAYNVKLKI-SFFUCWETSA-N
MW489.59 g/mol
LogP1.97
Rot. Bonds6

About [(2R,3R,4R,5R,6S)-5-acetamido-3-acetyloxy-6-acetylsulfanyl-4-(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate

[(2R,3R,4R,5R,6S)-5-acetamido-3-acetyloxy-6-acetylsulfanyl-4-(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 102260387) has the molecular formula C22H35NO9S and a molecular weight of 489.59 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6S)-5-acetamido-3-acetyloxy-6-acetylsulfanyl-4-(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6S)-5-acetamido-3-acetyloxy-6-acetylsulfanyl-4-(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID102260387
Molecular FormulaC22H35NO9S
Molecular Weight489.59 g/mol
Exact Mass489.20
IUPAC Name[(2R,3R,4R,5R,6S)-5-acetamido-3-acetyloxy-6-acetylsulfanyl-4-(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(=O)N[C@@H]1[C@@H](OC(=O)C(C)(C)C)[C@@H](OC(C)=O)[C@@H](COC(=O)C(C)(C)C)O[C@H]1SC(C)=O
InChIInChI=1S/C22H35NO9S/c1-11(24)23-15-17(32-20(28)22(7,8)9)16(30-12(2)25)14(31-18(15)33-13(3)26)10-29-19(27)21(4,5)6/h14-18H,10H2,1-9H3,(H,23,24)/t14-,15-,16+,17-,18+/m1/s1
InChIKeyIPGZPRAYNVKLKI-SFFUCWETSA-N
XLogP1.97
TPSA134.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R,6S)-5-acetamido-3-acetyloxy-6-acetylsulfanyl-4-(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

[(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-acetylsulfanyloxan-2-yl]methyl acetate
CID 51055978
[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl-aminomethylidene]azanium chloride
CID 68914573
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-carbamimidoylsulfanyloxan-2-yl]methyl acetate
CID 11977295
[(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-carbamimidoylsulfanyloxan-2-yl]methyl acetate
CID 91691654
[(3S,4R,6S)-5-acetamido-3,4-diacetyloxy-6-carbamimidoylsulfanyloxan-2-yl]methyl acetate
CID 158503707
[(2R,3S,4S,5R,6S)-3-acetyloxy-4,5-bis(2,2-dimethylpropanoyloxy)-6-methoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 101180904
[(2R,3S,4S,5R,6S)-3,4-diacetyloxy-5-(2,2-dimethylpropanoyloxy)-6-methoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 101180901
[(3R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-prop-2-ynylsulfanyloxan-2-yl]methyl acetate
CID 176722795
[(2R,3R,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[2-[(2S,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]sulfanylethylsulfanyl]oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 11274763
[(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl]methyl acetate
CID 129420630
[(2S,3S,4R,5R,6S)-6-amino-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 124823713
[(3R,6R)-6-amino-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 134974286

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6S)-5-acetamido-3-acetyloxy-6-acetylsulfanyl-4-(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3R,4R,5R,6S)-5-acetamido-3-acetyloxy-6-acetylsulfanyl-4-(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate (CID 102260387) is [(2R,3R,4R,5R,6S)-5-acetamido-3-acetyloxy-6-acetylsulfanyl-4-(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3R,4R,5R,6S)-5-acetamido-3-acetyloxy-6-acetylsulfanyl-4-(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3R,4R,5R,6S)-5-acetamido-3-acetyloxy-6-acetylsulfanyl-4-(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate is CC(=O)N[C@@H]1[C@@H](OC(=O)C(C)(C)C)[C@@H](OC(C)=O)[C@@H](COC(=O)C(C)(C)C)O[C@H]1SC(C)=O.
What is the InChIKey of [(2R,3R,4R,5R,6S)-5-acetamido-3-acetyloxy-6-acetylsulfanyl-4-(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is IPGZPRAYNVKLKI-SFFUCWETSA-N. The full InChI is InChI=1S/C22H35NO9S/c1-11(24)23-15-17(32-20(28)22(7,8)9)16(30-12(2)25)14(31-18(15)33-13(3)26)10-29-19(27)21(4,5)6/h14-18H,10H2,1-9H3,(H,23,24)/t14-,15-,16+,17-,18+/m1/s1.
What are the key properties of [(2R,3R,4R,5R,6S)-5-acetamido-3-acetyloxy-6-acetylsulfanyl-4-(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?
[(2R,3R,4R,5R,6S)-5-acetamido-3-acetyloxy-6-acetylsulfanyl-4-(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 489.59 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6S)-5-acetamido-3-acetyloxy-6-acetylsulfanyl-4-(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 102260387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).