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

C15H23NO9 — CID 134833389

IUPAC[(3R,6S)-5-acetamido-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
SMILESCO[C@H]1OC(COC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)C1NC(C)=O
InChIInChI=1S/C15H23NO9/c1-7(17)16-12-14(24-10(4)20)13(23-9(3)19)11(6-22-8(2)18)25-15(12)21-5/h11-15H,6H2,1-5H3,(H,16,17)/t11?,12?,13-,14?,15-/m0/s1
InChIKeyBKJUFVXNIJMMKO-KGEZELFJSA-N
MW361.35 g/mol
LogP-0.71
Rot. Bonds6

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

[(3R,6S)-5-acetamido-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate (PubChem CID 134833389) has the molecular formula C15H23NO9 and a molecular weight of 361.35 g/mol. Its IUPAC name is [(3R,6S)-5-acetamido-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,6S)-5-acetamido-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
PubChem CID134833389
Molecular FormulaC15H23NO9
Molecular Weight361.35 g/mol
Exact Mass361.14
IUPAC Name[(3R,6S)-5-acetamido-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
SMILESCO[C@H]1OC(COC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)C1NC(C)=O
InChIInChI=1S/C15H23NO9/c1-7(17)16-12-14(24-10(4)20)13(23-9(3)19)11(6-22-8(2)18)25-15(12)21-5/h11-15H,6H2,1-5H3,(H,16,17)/t11?,12?,13-,14?,15-/m0/s1
InChIKeyBKJUFVXNIJMMKO-KGEZELFJSA-N
XLogP-0.71
TPSA126.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 5-0.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 1286720
[(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 7111644
[(2R,3R,4R,5R,6R,7R)-6-acetamido-3,4,5-triacetyloxy-7-methoxyoxepan-2-yl]methyl acetate
CID 102422064
[(2R,3S,4R,5R,6R)-4,5-diacetamido-3-acetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 22215456
[(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
(4-acetamido-3,5-diacetyloxy-6-methoxyoxan-2-yl)methyl acetate
CID 568252
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(2-methoxyethoxy)oxan-2-yl]methyl acetate
CID 10862370
[5-acetamido-6-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate
CID 4071440
[(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl]methyl acetate
CID 129420630
[(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

Frequently Asked Questions

What is the IUPAC name of [(3R,6S)-5-acetamido-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate?
The IUPAC name of [(3R,6S)-5-acetamido-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate (CID 134833389) is [(3R,6S)-5-acetamido-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,6S)-5-acetamido-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,6S)-5-acetamido-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate is CO[C@H]1OC(COC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)C1NC(C)=O.
What is the InChIKey of [(3R,6S)-5-acetamido-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate?
The InChIKey is BKJUFVXNIJMMKO-KGEZELFJSA-N. The full InChI is InChI=1S/C15H23NO9/c1-7(17)16-12-14(24-10(4)20)13(23-9(3)19)11(6-22-8(2)18)25-15(12)21-5/h11-15H,6H2,1-5H3,(H,16,17)/t11?,12?,13-,14?,15-/m0/s1.
What are the key properties of [(3R,6S)-5-acetamido-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate?
[(3R,6S)-5-acetamido-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate has a molecular weight of 361.35 g/mol, XLogP of -0.71, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6S)-5-acetamido-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 134833389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).