[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5,6-triacetyloxyoxan-3-yl]oxyoxan-3-yl] acetate

C22H30O15 — CID 10951584

IUPAC[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5,6-triacetyloxyoxan-3-yl]oxyoxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1OC[C@@H](O[C@@H]2OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C22H30O15/c1-9(23)31-15-7-30-22(20(35-13(5)27)17(15)32-10(2)24)37-16-8-29-21(36-14(6)28)19(34-12(4)26)18(16)33-11(3)25/h15-22H,7-8H2,1-6H3/t15-,16-,17+,18+,19-,20-,21+,22+/m1/s1
InChIKeyUSXJUXMLGWBRHW-WDRNGCIXSA-N
MW534.47 g/mol
LogP-0.69
Rot. Bonds8

About [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5,6-triacetyloxyoxan-3-yl]oxyoxan-3-yl] acetate

[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5,6-triacetyloxyoxan-3-yl]oxyoxan-3-yl] acetate (PubChem CID 10951584) has the molecular formula C22H30O15 and a molecular weight of 534.47 g/mol. Its IUPAC name is [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5,6-triacetyloxyoxan-3-yl]oxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5,6-triacetyloxyoxan-3-yl]oxyoxan-3-yl] acetate
PubChem CID10951584
Molecular FormulaC22H30O15
Molecular Weight534.47 g/mol
Exact Mass534.16
IUPAC Name[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5,6-triacetyloxyoxan-3-yl]oxyoxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1OC[C@@H](O[C@@H]2OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C22H30O15/c1-9(23)31-15-7-30-22(20(35-13(5)27)17(15)32-10(2)24)37-16-8-29-21(36-14(6)28)19(34-12(4)26)18(16)33-11(3)25/h15-22H,7-8H2,1-6H3/t15-,16-,17+,18+,19-,20-,21+,22+/m1/s1
InChIKeyUSXJUXMLGWBRHW-WDRNGCIXSA-N
XLogP-0.69
TPSA185.49 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.47
LogP ≤ 5-0.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5,6-triacetyloxyoxan-3-yl]oxyoxan-3-yl] acetate with MolForge

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Related Compounds

[(3R,4S,5R,6R)-4,5,6-triacetyloxyoxan-3-yl] acetate
CID 12907258
[4-acetyloxy-6-(4,5-diacetyloxy-6-methoxyoxan-3-yl)oxy-5-(3,4,5-triacetyloxyoxan-2-yl)oxyoxan-3-yl] acetate
CID 162939264
[(3R,4S,5R)-4,5-diacetyloxy-6-bromooxyoxan-3-yl] acetate
CID 139488832
[(3R,4R,5S)-6-acetyloxy-4,5-bis(2-methylprop-2-enoyloxy)oxan-3-yl] 2-methylprop-2-enoate
CID 144922848
[(3R,4S,5R,6S)-5-acetyloxy-4,6-dimethoxyoxan-3-yl] acetate
CID 22212825
[(3S,4S,5R,6S)-4,6-diacetyloxy-5-hydroxyoxan-3-yl] acetate
CID 11903840
2-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyethylazanium iodide
CID 156904565
[(3S,4S,5R,6S)-6-[[(3aR,7R,7aS)-4-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-4,5-diacetyloxyoxan-3-yl] acetate
CID 23649685
[3-acetyloxy-2-[4,5-diacetyloxy-6-(4,5,6-triacetyloxyoxan-3-yl)oxyoxan-3-yl]oxy-5-phenylmethoxyoxan-4-yl] acetate
CID 162876511
[(2R,3S,4S,5R,6S)-4,5,6-trimethyl-2-[(3R,4R,5S,6S,7S)-4,5,6-triacetyloxy-7-methoxyoxepan-3-yl]oxyoxepan-3-yl] acetate
CID 58510377
[(2R,3R,4S,5R)-2-acetyloxy-4,5-dimethoxyoxan-3-yl] acetate
CID 139499665
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-nitrophenoxy)oxan-3-yl]oxyoxan-3-yl] acetate
CID 101384613

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5,6-triacetyloxyoxan-3-yl]oxyoxan-3-yl] acetate?
The IUPAC name of [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5,6-triacetyloxyoxan-3-yl]oxyoxan-3-yl] acetate (CID 10951584) is [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5,6-triacetyloxyoxan-3-yl]oxyoxan-3-yl] acetate.
What is the SMILES notation for [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5,6-triacetyloxyoxan-3-yl]oxyoxan-3-yl] acetate?
The canonical SMILES for [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5,6-triacetyloxyoxan-3-yl]oxyoxan-3-yl] acetate is CC(=O)O[C@@H]1OC[C@@H](O[C@@H]2OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5,6-triacetyloxyoxan-3-yl]oxyoxan-3-yl] acetate?
The InChIKey is USXJUXMLGWBRHW-WDRNGCIXSA-N. The full InChI is InChI=1S/C22H30O15/c1-9(23)31-15-7-30-22(20(35-13(5)27)17(15)32-10(2)24)37-16-8-29-21(36-14(6)28)19(34-12(4)26)18(16)33-11(3)25/h15-22H,7-8H2,1-6H3/t15-,16-,17+,18+,19-,20-,21+,22+/m1/s1.
What are the key properties of [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5,6-triacetyloxyoxan-3-yl]oxyoxan-3-yl] acetate?
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5,6-triacetyloxyoxan-3-yl]oxyoxan-3-yl] acetate has a molecular weight of 534.47 g/mol, XLogP of -0.69, 8 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5,6-triacetyloxyoxan-3-yl]oxyoxan-3-yl] acetate is sourced from PubChem (CID 10951584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).