(2R,3S,4R,5R)-2,3,4,5,6-pentaacetyloxyhexanoic acid

C16H22O12 — CID 2825764

IUPAC(2R,3S,4R,5R)-2,3,4,5,6-pentaacetyloxyhexanoic acid
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)O
InChIInChI=1S/C16H22O12/c1-7(17)24-6-12(25-8(2)18)13(26-9(3)19)14(27-10(4)20)15(16(22)23)28-11(5)21/h12-15H,6H2,1-5H3,(H,22,23)/t12-,13-,14+,15-/m1/s1
InChIKeyKBVULDQKXUWUNV-APIJFGDWSA-N
MW406.34 g/mol
LogP-0.64
Rot. Bonds10

About (2R,3S,4R,5R)-2,3,4,5,6-pentaacetyloxyhexanoic acid

(2R,3S,4R,5R)-2,3,4,5,6-pentaacetyloxyhexanoic acid (PubChem CID 2825764) has the molecular formula C16H22O12 and a molecular weight of 406.34 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2,3,4,5,6-pentaacetyloxyhexanoic acid.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2,3,4,5,6-pentaacetyloxyhexanoic acid
PubChem CID2825764
Molecular FormulaC16H22O12
Molecular Weight406.34 g/mol
Exact Mass406.11
IUPAC Name(2R,3S,4R,5R)-2,3,4,5,6-pentaacetyloxyhexanoic acid
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)O
InChIInChI=1S/C16H22O12/c1-7(17)24-6-12(25-8(2)18)13(26-9(3)19)14(27-10(4)20)15(16(22)23)28-11(5)21/h12-15H,6H2,1-5H3,(H,22,23)/t12-,13-,14+,15-/m1/s1
InChIKeyKBVULDQKXUWUNV-APIJFGDWSA-N
XLogP-0.64
TPSA168.80 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.34
LogP ≤ 5-0.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2,3,4,5,6-pentaacetyloxyhexanoic acid?
The IUPAC name of (2R,3S,4R,5R)-2,3,4,5,6-pentaacetyloxyhexanoic acid (CID 2825764) is (2R,3S,4R,5R)-2,3,4,5,6-pentaacetyloxyhexanoic acid.
What is the SMILES notation for (2R,3S,4R,5R)-2,3,4,5,6-pentaacetyloxyhexanoic acid?
The canonical SMILES for (2R,3S,4R,5R)-2,3,4,5,6-pentaacetyloxyhexanoic acid 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)O.
What is the InChIKey of (2R,3S,4R,5R)-2,3,4,5,6-pentaacetyloxyhexanoic acid?
The InChIKey is KBVULDQKXUWUNV-APIJFGDWSA-N. The full InChI is InChI=1S/C16H22O12/c1-7(17)24-6-12(25-8(2)18)13(26-9(3)19)14(27-10(4)20)15(16(22)23)28-11(5)21/h12-15H,6H2,1-5H3,(H,22,23)/t12-,13-,14+,15-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2,3,4,5,6-pentaacetyloxyhexanoic acid?
(2R,3S,4R,5R)-2,3,4,5,6-pentaacetyloxyhexanoic acid has a molecular weight of 406.34 g/mol, XLogP of -0.64, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2,3,4,5,6-pentaacetyloxyhexanoic acid is sourced from PubChem (CID 2825764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).