[(2R,3R,4S,5R)-2,3,4,5,6,6-hexaacetyloxyhexyl] acetate

C20H28O14 — CID 2728799

IUPAC[(2R,3R,4S,5R)-2,3,4,5,6,6-hexaacetyloxyhexyl] 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(OC(C)=O)OC(C)=O
InChIInChI=1S/C20H28O14/c1-9(21)28-8-16(29-10(2)22)17(30-11(3)23)18(31-12(4)24)19(32-13(5)25)20(33-14(6)26)34-15(7)27/h16-20H,8H2,1-7H3/t16-,17-,18+,19-/m1/s1
InChIKeyVDDHMTHDOZEEHK-AKHDSKFASA-N
MW492.43 g/mol
LogP-0.27
Rot. Bonds12

About [(2R,3R,4S,5R)-2,3,4,5,6,6-hexaacetyloxyhexyl] acetate

[(2R,3R,4S,5R)-2,3,4,5,6,6-hexaacetyloxyhexyl] acetate (PubChem CID 2728799) has the molecular formula C20H28O14 and a molecular weight of 492.43 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-2,3,4,5,6,6-hexaacetyloxyhexyl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-2,3,4,5,6,6-hexaacetyloxyhexyl] acetate
PubChem CID2728799
Molecular FormulaC20H28O14
Molecular Weight492.43 g/mol
Exact Mass492.15
IUPAC Name[(2R,3R,4S,5R)-2,3,4,5,6,6-hexaacetyloxyhexyl] 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(OC(C)=O)OC(C)=O
InChIInChI=1S/C20H28O14/c1-9(21)28-8-16(29-10(2)22)17(30-11(3)23)18(31-12(4)24)19(32-13(5)25)20(33-14(6)26)34-15(7)27/h16-20H,8H2,1-7H3/t16-,17-,18+,19-/m1/s1
InChIKeyVDDHMTHDOZEEHK-AKHDSKFASA-N
XLogP-0.27
TPSA184.10 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.43
LogP ≤ 5-0.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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

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Related Compounds

[(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
(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
[(2R,3R,4R,5R)-2,3,4,5-tetraacetyloxy-6-ethoxyhexyl] acetate
CID 22212780
[(2R,3R,4R,5S)-2,3,5,6-tetraacetyloxy-4-fluorohexyl] acetate
CID 22216924
[(2R,3S,4R)-3,4,5-triacetyloxy-2-methylpentyl] acetate
CID 11723388
[(2S,3R,4R)-2,3,4-triacetyloxy-5-hydroxypentyl] acetate
CID 10990808
[(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6-(methylamino)hexyl] acetate
CID 89305174
[(2S,3R,4R,5R)-2,3,4-triacetyloxy-5,6-dihydroxyhexyl] acetate
CID 87557308
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-2,3,4,5,6,6-hexaacetyloxyhexyl] acetate?
The IUPAC name of [(2R,3R,4S,5R)-2,3,4,5,6,6-hexaacetyloxyhexyl] acetate (CID 2728799) is [(2R,3R,4S,5R)-2,3,4,5,6,6-hexaacetyloxyhexyl] acetate.
What is the SMILES notation for [(2R,3R,4S,5R)-2,3,4,5,6,6-hexaacetyloxyhexyl] acetate?
The canonical SMILES for [(2R,3R,4S,5R)-2,3,4,5,6,6-hexaacetyloxyhexyl] 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(OC(C)=O)OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R)-2,3,4,5,6,6-hexaacetyloxyhexyl] acetate?
The InChIKey is VDDHMTHDOZEEHK-AKHDSKFASA-N. The full InChI is InChI=1S/C20H28O14/c1-9(21)28-8-16(29-10(2)22)17(30-11(3)23)18(31-12(4)24)19(32-13(5)25)20(33-14(6)26)34-15(7)27/h16-20H,8H2,1-7H3/t16-,17-,18+,19-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-2,3,4,5,6,6-hexaacetyloxyhexyl] acetate?
[(2R,3R,4S,5R)-2,3,4,5,6,6-hexaacetyloxyhexyl] acetate has a molecular weight of 492.43 g/mol, XLogP of -0.27, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-2,3,4,5,6,6-hexaacetyloxyhexyl] acetate is sourced from PubChem (CID 2728799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).