[(2R)-2,3,4,5-tetraacetyloxy-6-[(12-chloro-12-oxododecanoyl)amino]hexyl] acetate

C28H44ClNO12 — CID 147868255

IUPAC[(2R)-2,3,4,5-tetraacetyloxy-6-[(12-chloro-12-oxododecanoyl)amino]hexyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(CNC(=O)CCCCCCCCCCC(=O)Cl)OC(C)=O
InChIInChI=1S/C28H44ClNO12/c1-18(31)38-17-24(40-20(3)33)28(42-22(5)35)27(41-21(4)34)23(39-19(2)32)16-30-26(37)15-13-11-9-7-6-8-10-12-14-25(29)36/h23-24,27-28H,6-17H2,1-5H3,(H,30,37)/t23?,24-,27?,28?/m1/s1
InChIKeyHYCFCUSUGROWHO-JMBLCWEGSA-N
MW622.11 g/mol
LogP3.06
Rot. Bonds22

About [(2R)-2,3,4,5-tetraacetyloxy-6-[(12-chloro-12-oxododecanoyl)amino]hexyl] acetate

[(2R)-2,3,4,5-tetraacetyloxy-6-[(12-chloro-12-oxododecanoyl)amino]hexyl] acetate (PubChem CID 147868255) has the molecular formula C28H44ClNO12 and a molecular weight of 622.11 g/mol. Its IUPAC name is [(2R)-2,3,4,5-tetraacetyloxy-6-[(12-chloro-12-oxododecanoyl)amino]hexyl] acetate.

Molecular Properties

Compound Name[(2R)-2,3,4,5-tetraacetyloxy-6-[(12-chloro-12-oxododecanoyl)amino]hexyl] acetate
PubChem CID147868255
Molecular FormulaC28H44ClNO12
Molecular Weight622.11 g/mol
Exact Mass621.26
IUPAC Name[(2R)-2,3,4,5-tetraacetyloxy-6-[(12-chloro-12-oxododecanoyl)amino]hexyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(CNC(=O)CCCCCCCCCCC(=O)Cl)OC(C)=O
InChIInChI=1S/C28H44ClNO12/c1-18(31)38-17-24(40-20(3)33)28(42-22(5)35)27(41-21(4)34)23(39-19(2)32)16-30-26(37)15-13-11-9-7-6-8-10-12-14-25(29)36/h23-24,27-28H,6-17H2,1-5H3,(H,30,37)/t23?,24-,27?,28?/m1/s1
InChIKeyHYCFCUSUGROWHO-JMBLCWEGSA-N
XLogP3.06
TPSA177.67 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.11
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-[(12-chloro-12-oxododecanoyl)amino]hexyl] acetate
CID 58844153
[(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6-(methylamino)hexyl] acetate
CID 89305174
[(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate
CID 10907981
[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-methoxyhexyl] acetate
CID 91751656
[(7S,8S)-7,8-diacetyloxy-16-chloro-16-oxohexadecyl] acetate
CID 10928450
[(2R,3R,4S,5R)-2,3,4,5,6,6-hexaacetyloxyhexyl] acetate
CID 2728799
(3,4,5,6-tetraacetyloxy-2-hydroxyhexyl) acetate
CID 123857051
[(2R,3S,4R,7R,8S,9R)-2,3,4,7,8,9,10-heptaacetyloxydecyl] acetate
CID 101457438
[(2S,3R,4R,5R)-2-acetamido-3,4,5,6-tetraacetyloxyhexyl] acetate
CID 14535598
[(2R,3S,4R,5S)-2,3,4-triacetyloxy-5-amino-6-oxohexyl] acetate
CID 132966946
[(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6-oxohexyl] acetate
CID 97050225
[(2R,3R,4R,5R)-2,3,4,5-tetraacetyloxy-6-ethoxyhexyl] acetate
CID 22212780

Frequently Asked Questions

What is the IUPAC name of [(2R)-2,3,4,5-tetraacetyloxy-6-[(12-chloro-12-oxododecanoyl)amino]hexyl] acetate?
The IUPAC name of [(2R)-2,3,4,5-tetraacetyloxy-6-[(12-chloro-12-oxododecanoyl)amino]hexyl] acetate (CID 147868255) is [(2R)-2,3,4,5-tetraacetyloxy-6-[(12-chloro-12-oxododecanoyl)amino]hexyl] acetate.
What is the SMILES notation for [(2R)-2,3,4,5-tetraacetyloxy-6-[(12-chloro-12-oxododecanoyl)amino]hexyl] acetate?
The canonical SMILES for [(2R)-2,3,4,5-tetraacetyloxy-6-[(12-chloro-12-oxododecanoyl)amino]hexyl] acetate is CC(=O)OC[C@@H](OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(CNC(=O)CCCCCCCCCCC(=O)Cl)OC(C)=O.
What is the InChIKey of [(2R)-2,3,4,5-tetraacetyloxy-6-[(12-chloro-12-oxododecanoyl)amino]hexyl] acetate?
The InChIKey is HYCFCUSUGROWHO-JMBLCWEGSA-N. The full InChI is InChI=1S/C28H44ClNO12/c1-18(31)38-17-24(40-20(3)33)28(42-22(5)35)27(41-21(4)34)23(39-19(2)32)16-30-26(37)15-13-11-9-7-6-8-10-12-14-25(29)36/h23-24,27-28H,6-17H2,1-5H3,(H,30,37)/t23?,24-,27?,28?/m1/s1.
What are the key properties of [(2R)-2,3,4,5-tetraacetyloxy-6-[(12-chloro-12-oxododecanoyl)amino]hexyl] acetate?
[(2R)-2,3,4,5-tetraacetyloxy-6-[(12-chloro-12-oxododecanoyl)amino]hexyl] acetate has a molecular weight of 622.11 g/mol, XLogP of 3.06, 22 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2,3,4,5-tetraacetyloxy-6-[(12-chloro-12-oxododecanoyl)amino]hexyl] acetate is sourced from PubChem (CID 147868255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).