[(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-6-(cyclohexylamino)-6-oxohexyl] acetate

C22H33NO11 — CID 11488665

IUPAC[(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-6-(cyclohexylamino)-6-oxohexyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)NC1CCCCC1
InChIInChI=1S/C22H33NO11/c1-12(24)30-11-18(31-13(2)25)19(32-14(3)26)20(33-15(4)27)21(34-16(5)28)22(29)23-17-9-7-6-8-10-17/h17-21H,6-11H2,1-5H3,(H,23,29)/t18-,19-,20+,21-/m1/s1
InChIKeyICCUIYINVQZDJT-MXEMCNAFSA-N
MW487.50 g/mol
LogP0.73
Rot. Bonds11

About [(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-6-(cyclohexylamino)-6-oxohexyl] acetate

[(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-6-(cyclohexylamino)-6-oxohexyl] acetate (PubChem CID 11488665) has the molecular formula C22H33NO11 and a molecular weight of 487.50 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-6-(cyclohexylamino)-6-oxohexyl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-6-(cyclohexylamino)-6-oxohexyl] acetate
PubChem CID11488665
Molecular FormulaC22H33NO11
Molecular Weight487.50 g/mol
Exact Mass487.21
IUPAC Name[(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-6-(cyclohexylamino)-6-oxohexyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)NC1CCCCC1
InChIInChI=1S/C22H33NO11/c1-12(24)30-11-18(31-13(2)25)19(32-14(3)26)20(33-15(4)27)21(34-16(5)28)22(29)23-17-9-7-6-8-10-17/h17-21H,6-11H2,1-5H3,(H,23,29)/t18-,19-,20+,21-/m1/s1
InChIKeyICCUIYINVQZDJT-MXEMCNAFSA-N
XLogP0.73
TPSA160.60 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.50
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-6-(cyclohexylamino)-6-oxohexyl] acetate with MolForge

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Related Compounds

[(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-6-oxo-6-[2-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentaacetyloxyhexanoyl]amino]ethylamino]ethylamino]hexyl] acetate
CID 101074456
[(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate
CID 10907981
[(2S,3S,4R,5S)-2,3,4,5-tetraacetyloxy-6-anilino-6-oxohexyl] acetate
CID 2817327
[(2S,3R,4R,5R)-2-acetamido-3,4,5,6-tetraacetyloxyhexyl] acetate
CID 14535598
[(2R,3R,4R)-2,3,4-triacetyloxy-5-amino-5-oxopentyl] acetate
CID 2729263
[(3S)-1-(cyclohexylamino)-3-isocyano-1-oxohexan-2-yl] acetate
CID 154574561
[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-methoxyhexyl] acetate
CID 91751656
methyl (2R)-2-acetamido-3-[[(2R)-3-methoxy-3-oxo-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentaacetyloxyhexanoyl]amino]propyl]disulfanyl]propanoate
CID 25227985
[(2R,3R,4S,5R)-2,3,4,5,6,6-hexaacetyloxyhexyl] acetate
CID 2728799
[(2R,3S,4R,7R,8S,9R)-2,3,4,7,8,9,10-heptaacetyloxydecyl] acetate
CID 101457438
[(2R,3S,4S)-2,3,4-triacetyloxy-5-(4-methylanilino)-5-oxopentyl] acetate
CID 7272458
[(3S,4R)-3,4,5-triacetyloxy-2-(1-acetyloxyethoxy)pentyl] acetate
CID 89319583

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-6-(cyclohexylamino)-6-oxohexyl] acetate?
The IUPAC name of [(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-6-(cyclohexylamino)-6-oxohexyl] acetate (CID 11488665) is [(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-6-(cyclohexylamino)-6-oxohexyl] acetate.
What is the SMILES notation for [(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-6-(cyclohexylamino)-6-oxohexyl] acetate?
The canonical SMILES for [(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-6-(cyclohexylamino)-6-oxohexyl] acetate is CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)NC1CCCCC1.
What is the InChIKey of [(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-6-(cyclohexylamino)-6-oxohexyl] acetate?
The InChIKey is ICCUIYINVQZDJT-MXEMCNAFSA-N. The full InChI is InChI=1S/C22H33NO11/c1-12(24)30-11-18(31-13(2)25)19(32-14(3)26)20(33-15(4)27)21(34-16(5)28)22(29)23-17-9-7-6-8-10-17/h17-21H,6-11H2,1-5H3,(H,23,29)/t18-,19-,20+,21-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-6-(cyclohexylamino)-6-oxohexyl] acetate?
[(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-6-(cyclohexylamino)-6-oxohexyl] acetate has a molecular weight of 487.50 g/mol, XLogP of 0.73, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-6-(cyclohexylamino)-6-oxohexyl] acetate is sourced from PubChem (CID 11488665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).