[(2R,3S,4R,5R,6S)-5-[acetyl(methyl)amino]-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate

C16H25NO9 — CID 22212982

IUPAC[(2R,3S,4R,5R,6S)-5-[acetyl(methyl)amino]-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
SMILESCO[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1N(C)C(C)=O
InChIInChI=1S/C16H25NO9/c1-8(18)17(5)13-15(25-11(4)21)14(24-10(3)20)12(7-23-9(2)19)26-16(13)22-6/h12-16H,7H2,1-6H3/t12-,13-,14-,15-,16+/m1/s1
InChIKeyYHVKYAZUIGOUHQ-QCODTGAPSA-N
MW375.37 g/mol
LogP-0.37
Rot. Bonds6

About [(2R,3S,4R,5R,6S)-5-[acetyl(methyl)amino]-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6S)-5-[acetyl(methyl)amino]-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate (PubChem CID 22212982) has the molecular formula C16H25NO9 and a molecular weight of 375.37 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-5-[acetyl(methyl)amino]-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-5-[acetyl(methyl)amino]-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
PubChem CID22212982
Molecular FormulaC16H25NO9
Molecular Weight375.37 g/mol
Exact Mass375.15
IUPAC Name[(2R,3S,4R,5R,6S)-5-[acetyl(methyl)amino]-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
SMILESCO[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1N(C)C(C)=O
InChIInChI=1S/C16H25NO9/c1-8(18)17(5)13-15(25-11(4)21)14(24-10(3)20)12(7-23-9(2)19)26-16(13)22-6/h12-16H,7H2,1-6H3/t12-,13-,14-,15-,16+/m1/s1
InChIKeyYHVKYAZUIGOUHQ-QCODTGAPSA-N
XLogP-0.37
TPSA117.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.37
LogP ≤ 5-0.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-5-[acetyl(methyl)amino]-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,6S)-5-[acetyl(methyl)amino]-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate (CID 22212982) is [(2R,3S,4R,5R,6S)-5-[acetyl(methyl)amino]-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-5-[acetyl(methyl)amino]-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-5-[acetyl(methyl)amino]-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate is CO[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1N(C)C(C)=O.
What is the InChIKey of [(2R,3S,4R,5R,6S)-5-[acetyl(methyl)amino]-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate?
The InChIKey is YHVKYAZUIGOUHQ-QCODTGAPSA-N. The full InChI is InChI=1S/C16H25NO9/c1-8(18)17(5)13-15(25-11(4)21)14(24-10(3)20)12(7-23-9(2)19)26-16(13)22-6/h12-16H,7H2,1-6H3/t12-,13-,14-,15-,16+/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-5-[acetyl(methyl)amino]-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate?
[(2R,3S,4R,5R,6S)-5-[acetyl(methyl)amino]-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate has a molecular weight of 375.37 g/mol, XLogP of -0.37, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-5-[acetyl(methyl)amino]-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 22212982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).