(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxyhexanedioic acid

C14H18O12 — CID 99723141

IUPAC(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxyhexanedioic acid
SMILESCC(=O)O[C@H]([C@@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)O)[C@H](OC(C)=O)C(=O)O
InChIInChI=1S/C14H18O12/c1-5(15)23-9(11(13(19)20)25-7(3)17)10(24-6(2)16)12(14(21)22)26-8(4)18/h9-12H,1-4H3,(H,19,20)(H,21,22)/t9-,10-,11-,12+/m1/s1
InChIKeyRITGLGZGMSTJIQ-KKOKHZNYSA-N
MW378.29 g/mol
LogP-1.12
Rot. Bonds9

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

(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxyhexanedioic acid (PubChem CID 99723141) has the molecular formula C14H18O12 and a molecular weight of 378.29 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2,3,4,5-tetraacetyloxyhexanedioic acid.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxyhexanedioic acid
PubChem CID99723141
Molecular FormulaC14H18O12
Molecular Weight378.29 g/mol
Exact Mass378.08
IUPAC Name(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxyhexanedioic acid
SMILESCC(=O)O[C@H]([C@@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)O)[C@H](OC(C)=O)C(=O)O
InChIInChI=1S/C14H18O12/c1-5(15)23-9(11(13(19)20)25-7(3)17)10(24-6(2)16)12(14(21)22)26-8(4)18/h9-12H,1-4H3,(H,19,20)(H,21,22)/t9-,10-,11-,12+/m1/s1
InChIKeyRITGLGZGMSTJIQ-KKOKHZNYSA-N
XLogP-1.12
TPSA179.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.29
LogP ≤ 5-1.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2R,3R,4R,5S)-2,3,4,5-tetraacetyloxyhexanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3R)-2,3-diacetyloxybutanedioic acid
CID 2060943
(2R,3R)-2,3-diacetyloxy-4-methoxy-4-oxobutanoic acid
CID 2007459
[(2R,4R)-2,4-diacetyloxy-1,5-bis(methylamino)-1,5-dioxopentan-3-yl] acetate
CID 102499783
2,3,4-triacetyloxybutanoic acid
CID 77215762
bis(2,3-diacetyloxybutanedioic acid);phthalic acid
CID 175286949
(2R,3S,4R,5R)-2-acetyloxy-3,4,5,6-tetrahydroxyhexanoic acid
CID 25051954
2,3-diacetyloxy-4-oxo-4-(pentylamino)butanoic acid
CID 82036737
[2,4,5-triacetyloxy-1,6-dioxo-1,6-bis(2-phenylethylamino)hexan-3-yl] acetate
CID 4863601
[(2S,3S,4S,5R)-3,4,5-triacetyloxyhexan-2-yl] acetate
CID 92643864
(2S)-2-acetyloxypropanoic acid
CID 6326324
(2R,3R)-2-acetyloxy-3-benzoyloxybutanedioic acid
CID 159363648
[(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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2,3,4,5-tetraacetyloxyhexanedioic acid?
The IUPAC name of (2R,3R,4R,5S)-2,3,4,5-tetraacetyloxyhexanedioic acid (CID 99723141) is (2R,3R,4R,5S)-2,3,4,5-tetraacetyloxyhexanedioic acid.
What is the SMILES notation for (2R,3R,4R,5S)-2,3,4,5-tetraacetyloxyhexanedioic acid?
The canonical SMILES for (2R,3R,4R,5S)-2,3,4,5-tetraacetyloxyhexanedioic acid is CC(=O)O[C@H]([C@@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)O)[C@H](OC(C)=O)C(=O)O.
What is the InChIKey of (2R,3R,4R,5S)-2,3,4,5-tetraacetyloxyhexanedioic acid?
The InChIKey is RITGLGZGMSTJIQ-KKOKHZNYSA-N. The full InChI is InChI=1S/C14H18O12/c1-5(15)23-9(11(13(19)20)25-7(3)17)10(24-6(2)16)12(14(21)22)26-8(4)18/h9-12H,1-4H3,(H,19,20)(H,21,22)/t9-,10-,11-,12+/m1/s1.
What are the key properties of (2R,3R,4R,5S)-2,3,4,5-tetraacetyloxyhexanedioic acid?
(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxyhexanedioic acid has a molecular weight of 378.29 g/mol, XLogP of -1.12, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2,3,4,5-tetraacetyloxyhexanedioic acid is sourced from PubChem (CID 99723141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).