[2-[[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-methoxy-2-methyloxan-3-yl]amino]-2-oxoethyl] acetate

C15H23NO9 — CID 101085999

IUPAC[2-[[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-methoxy-2-methyloxan-3-yl]amino]-2-oxoethyl] acetate
SMILESCO[C@H]1O[C@H](C)[C@@H](NC(=O)COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C15H23NO9/c1-7-12(16-11(20)6-22-8(2)17)13(24-9(3)18)14(25-10(4)19)15(21-5)23-7/h7,12-15H,6H2,1-5H3,(H,16,20)/t7-,12-,13+,14+,15+/m1/s1
InChIKeyJEDFUMVWHSHZEO-UOXVLYTASA-N
MW361.35 g/mol
LogP-0.71
Rot. Bonds6

About [2-[[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-methoxy-2-methyloxan-3-yl]amino]-2-oxoethyl] acetate

[2-[[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-methoxy-2-methyloxan-3-yl]amino]-2-oxoethyl] acetate (PubChem CID 101085999) has the molecular formula C15H23NO9 and a molecular weight of 361.35 g/mol. Its IUPAC name is [2-[[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-methoxy-2-methyloxan-3-yl]amino]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-methoxy-2-methyloxan-3-yl]amino]-2-oxoethyl] acetate
PubChem CID101085999
Molecular FormulaC15H23NO9
Molecular Weight361.35 g/mol
Exact Mass361.14
IUPAC Name[2-[[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-methoxy-2-methyloxan-3-yl]amino]-2-oxoethyl] acetate
SMILESCO[C@H]1O[C@H](C)[C@@H](NC(=O)COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C15H23NO9/c1-7-12(16-11(20)6-22-8(2)17)13(24-9(3)18)14(25-10(4)19)15(21-5)23-7/h7,12-15H,6H2,1-5H3,(H,16,20)/t7-,12-,13+,14+,15+/m1/s1
InChIKeyJEDFUMVWHSHZEO-UOXVLYTASA-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

[(3S,5R,6R)-3,5-diacetyloxy-2,6-dimethoxyoxan-4-yl] acetate
CID 134937092
[(3S,4S)-5-acetamido-4-acetyloxy-2-ethyl-6-methyloxan-3-yl] acetate
CID 129087954
[(2R,3R,4S,5S,6S)-4,5,6-trimethoxy-2-methyloxan-3-yl] acetate
CID 22214876
[(2S,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl acetate
CID 129207028
[(3S,4R,5S,6S)-4,5-dihydroxy-2-methoxy-6-methyloxan-3-yl] acetate
CID 21307891
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 2795017
[(3R,4S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 70864054
[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 71771975
[(3R,4S,5R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 45050229
[(3R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 45050578
[(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

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-methoxy-2-methyloxan-3-yl]amino]-2-oxoethyl] acetate?
The IUPAC name of [2-[[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-methoxy-2-methyloxan-3-yl]amino]-2-oxoethyl] acetate (CID 101085999) is [2-[[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-methoxy-2-methyloxan-3-yl]amino]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-methoxy-2-methyloxan-3-yl]amino]-2-oxoethyl] acetate?
The canonical SMILES for [2-[[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-methoxy-2-methyloxan-3-yl]amino]-2-oxoethyl] acetate is CO[C@H]1O[C@H](C)[C@@H](NC(=O)COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [2-[[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-methoxy-2-methyloxan-3-yl]amino]-2-oxoethyl] acetate?
The InChIKey is JEDFUMVWHSHZEO-UOXVLYTASA-N. The full InChI is InChI=1S/C15H23NO9/c1-7-12(16-11(20)6-22-8(2)17)13(24-9(3)18)14(25-10(4)19)15(21-5)23-7/h7,12-15H,6H2,1-5H3,(H,16,20)/t7-,12-,13+,14+,15+/m1/s1.
What are the key properties of [2-[[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-methoxy-2-methyloxan-3-yl]amino]-2-oxoethyl] acetate?
[2-[[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-methoxy-2-methyloxan-3-yl]amino]-2-oxoethyl] 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 [2-[[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-methoxy-2-methyloxan-3-yl]amino]-2-oxoethyl] acetate is sourced from PubChem (CID 101085999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).