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

C20H31NO9 — CID 7177830

IUPAC[(2S,3S,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-cyclohexyloxyoxan-2-yl]methyl acetate
SMILESCC(=O)N[C@@H]1[C@H](OC2CCCCC2)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C20H31NO9/c1-11(22)21-17-19(28-14(4)25)18(27-13(3)24)16(10-26-12(2)23)30-20(17)29-15-8-6-5-7-9-15/h15-20H,5-10H2,1-4H3,(H,21,22)/t16-,17-,18+,19+,20+/m0/s1
InChIKeySBJACEBXNZEQNU-CENDIDJXSA-N
MW429.47 g/mol
LogP0.99
Rot. Bonds7

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

[(2S,3S,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-cyclohexyloxyoxan-2-yl]methyl acetate (PubChem CID 7177830) has the molecular formula C20H31NO9 and a molecular weight of 429.47 g/mol. Its IUPAC name is [(2S,3S,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-cyclohexyloxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3S,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-cyclohexyloxyoxan-2-yl]methyl acetate
PubChem CID7177830
Molecular FormulaC20H31NO9
Molecular Weight429.47 g/mol
Exact Mass429.20
IUPAC Name[(2S,3S,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-cyclohexyloxyoxan-2-yl]methyl acetate
SMILESCC(=O)N[C@@H]1[C@H](OC2CCCCC2)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C20H31NO9/c1-11(22)21-17-19(28-14(4)25)18(27-13(3)24)16(10-26-12(2)23)30-20(17)29-15-8-6-5-7-9-15/h15-20H,5-10H2,1-4H3,(H,21,22)/t16-,17-,18+,19+,20+/m0/s1
InChIKeySBJACEBXNZEQNU-CENDIDJXSA-N
XLogP0.99
TPSA126.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2S,3S,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-cyclohexyloxyoxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2S,3R,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-cyclohexyloxyoxan-2-yl]methyl acetate
CID 42560552
[(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
[(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
[(3R,6S)-5-acetamido-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 134833389
[(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,6S)-5-acetamido-4-acetyloxy-6-[(2R,3S,4S,5R,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-[(2R,3R,4S,5R)-4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 100984332
[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,5R,6S)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-chlorooxan-3-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate
CID 168830758
[(2R,3S,4R,5R)-5-acetamido-4,6-diacetyloxy-3-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 139624318

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-cyclohexyloxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2S,3S,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-cyclohexyloxyoxan-2-yl]methyl acetate (CID 7177830) is [(2S,3S,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-cyclohexyloxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3S,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-cyclohexyloxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3S,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-cyclohexyloxyoxan-2-yl]methyl acetate is CC(=O)N[C@@H]1[C@H](OC2CCCCC2)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-cyclohexyloxyoxan-2-yl]methyl acetate?
The InChIKey is SBJACEBXNZEQNU-CENDIDJXSA-N. The full InChI is InChI=1S/C20H31NO9/c1-11(22)21-17-19(28-14(4)25)18(27-13(3)24)16(10-26-12(2)23)30-20(17)29-15-8-6-5-7-9-15/h15-20H,5-10H2,1-4H3,(H,21,22)/t16-,17-,18+,19+,20+/m0/s1.
What are the key properties of [(2S,3S,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-cyclohexyloxyoxan-2-yl]methyl acetate?
[(2S,3S,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-cyclohexyloxyoxan-2-yl]methyl acetate has a molecular weight of 429.47 g/mol, XLogP of 0.99, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-cyclohexyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 7177830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).