[(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-pentoxyoxan-2-yl]methyl acetate

C19H31NO9 — CID 7155077

IUPAC[(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-pentoxyoxan-2-yl]methyl acetate
SMILESCCCCCO[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O
InChIInChI=1S/C19H31NO9/c1-6-7-8-9-25-19-16(20-11(2)21)18(28-14(5)24)17(27-13(4)23)15(29-19)10-26-12(3)22/h15-19H,6-10H2,1-5H3,(H,20,21)/t15-,16-,17+,18-,19+/m0/s1
InChIKeyVWZQHRQPSJCOMU-QXCZDIPSSA-N
MW417.46 g/mol
LogP0.85
Rot. Bonds10

About [(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-pentoxyoxan-2-yl]methyl acetate

[(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-pentoxyoxan-2-yl]methyl acetate (PubChem CID 7155077) has the molecular formula C19H31NO9 and a molecular weight of 417.46 g/mol. Its IUPAC name is [(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-pentoxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-pentoxyoxan-2-yl]methyl acetate
PubChem CID7155077
Molecular FormulaC19H31NO9
Molecular Weight417.46 g/mol
Exact Mass417.20
IUPAC Name[(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-pentoxyoxan-2-yl]methyl acetate
SMILESCCCCCO[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O
InChIInChI=1S/C19H31NO9/c1-6-7-8-9-25-19-16(20-11(2)21)18(28-14(5)24)17(27-13(4)23)15(29-19)10-26-12(3)22/h15-19H,6-10H2,1-5H3,(H,20,21)/t15-,16-,17+,18-,19+/m0/s1
InChIKeyVWZQHRQPSJCOMU-QXCZDIPSSA-N
XLogP0.85
TPSA126.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-decoxyoxan-2-yl]methyl acetate
CID 124722706
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(3-aminopropoxy)oxan-2-yl]methyl acetate
CID 66559736
[5-acetamido-3,4-diacetyloxy-6-(2-ethoxyethoxy)oxan-2-yl]methyl acetate
CID 163952927
ethyl 9-[(2S,3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxynonanoate
CID 70583222
4-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutanoic acid
CID 11247501
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(2-methoxyethoxy)oxan-2-yl]methyl acetate
CID 10862370
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-pent-4-enoxyoxan-2-yl]methyl acetate
CID 11223755
[5-acetamido-3,4-diacetyloxy-6-(6,6-dimethyl-5-oxoheptoxy)oxan-2-yl]methyl acetate
CID 170271257
[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl acetate
CID 12903142
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-decoxyoxan-2-yl]methyl acetate
CID 11060024
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-octoxyoxan-2-yl]methyl acetate
CID 11081031
[(3S,4R,6R)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 24802160

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-pentoxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-pentoxyoxan-2-yl]methyl acetate (CID 7155077) is [(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-pentoxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-pentoxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-pentoxyoxan-2-yl]methyl acetate is CCCCCO[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O.
What is the InChIKey of [(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-pentoxyoxan-2-yl]methyl acetate?
The InChIKey is VWZQHRQPSJCOMU-QXCZDIPSSA-N. The full InChI is InChI=1S/C19H31NO9/c1-6-7-8-9-25-19-16(20-11(2)21)18(28-14(5)24)17(27-13(4)23)15(29-19)10-26-12(3)22/h15-19H,6-10H2,1-5H3,(H,20,21)/t15-,16-,17+,18-,19+/m0/s1.
What are the key properties of [(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-pentoxyoxan-2-yl]methyl acetate?
[(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-pentoxyoxan-2-yl]methyl acetate has a molecular weight of 417.46 g/mol, XLogP of 0.85, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-pentoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 7155077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).