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

C21H33N3O9 — CID 134864483

IUPAC[(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(cyclohexylcarbamoylamino)oxan-2-yl]methyl acetate
SMILESCC(=O)N[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@@H]1NC(=O)NC1CCCCC1
InChIInChI=1S/C21H33N3O9/c1-11(25)22-17-19(32-14(4)28)18(31-13(3)27)16(10-30-12(2)26)33-20(17)24-21(29)23-15-8-6-5-7-9-15/h15-20H,5-10H2,1-4H3,(H,22,25)(H2,23,24,29)/t16-,17+,18-,19-,20+/m1/s1
InChIKeyIPRUIPPSKVBABR-IVDHNXQLSA-N
MW471.51 g/mol
LogP0.27
Rot. Bonds7

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

[(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(cyclohexylcarbamoylamino)oxan-2-yl]methyl acetate (PubChem CID 134864483) has the molecular formula C21H33N3O9 and a molecular weight of 471.51 g/mol. Its IUPAC name is [(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(cyclohexylcarbamoylamino)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(cyclohexylcarbamoylamino)oxan-2-yl]methyl acetate
PubChem CID134864483
Molecular FormulaC21H33N3O9
Molecular Weight471.51 g/mol
Exact Mass471.22
IUPAC Name[(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(cyclohexylcarbamoylamino)oxan-2-yl]methyl acetate
SMILESCC(=O)N[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@@H]1NC(=O)NC1CCCCC1
InChIInChI=1S/C21H33N3O9/c1-11(25)22-17-19(32-14(4)28)18(31-13(3)27)16(10-30-12(2)26)33-20(17)24-21(29)23-15-8-6-5-7-9-15/h15-20H,5-10H2,1-4H3,(H,22,25)(H2,23,24,29)/t16-,17+,18-,19-,20+/m1/s1
InChIKeyIPRUIPPSKVBABR-IVDHNXQLSA-N
XLogP0.27
TPSA158.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-cyclohexyloxyoxan-2-yl]methyl acetate
CID 42560552
[(2S,3S,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-cyclohexyloxyoxan-2-yl]methyl acetate
CID 7177830
[(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
[(2R,3R,4R,5R)-5-acetamido-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 12903143
[(3R,4R)-5-acetamido-3,4-diacetyloxy-6-chlorooxan-2-yl]methyl acetate
CID 166604485
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-chlorooxan-2-yl]methyl acetate
CID 11100622
[(3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-chlorooxan-2-yl]methyl acetate
CID 178100528
2-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamothioyl-(carboxymethyl)amino]acetic acid
CID 54078561
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[[2-chloroethyl(nitroso)carbamoyl]amino]oxan-2-yl]methyl acetate
CID 54372329
[(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 [(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(cyclohexylcarbamoylamino)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(cyclohexylcarbamoylamino)oxan-2-yl]methyl acetate (CID 134864483) is [(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(cyclohexylcarbamoylamino)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(cyclohexylcarbamoylamino)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(cyclohexylcarbamoylamino)oxan-2-yl]methyl acetate is CC(=O)N[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@@H]1NC(=O)NC1CCCCC1.
What is the InChIKey of [(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(cyclohexylcarbamoylamino)oxan-2-yl]methyl acetate?
The InChIKey is IPRUIPPSKVBABR-IVDHNXQLSA-N. The full InChI is InChI=1S/C21H33N3O9/c1-11(25)22-17-19(32-14(4)28)18(31-13(3)27)16(10-30-12(2)26)33-20(17)24-21(29)23-15-8-6-5-7-9-15/h15-20H,5-10H2,1-4H3,(H,22,25)(H2,23,24,29)/t16-,17+,18-,19-,20+/m1/s1.
What are the key properties of [(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(cyclohexylcarbamoylamino)oxan-2-yl]methyl acetate?
[(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(cyclohexylcarbamoylamino)oxan-2-yl]methyl acetate has a molecular weight of 471.51 g/mol, XLogP of 0.27, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(cyclohexylcarbamoylamino)oxan-2-yl]methyl acetate is sourced from PubChem (CID 134864483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).