[(3R,4S,5R,6S)-6-(4-acetamidophenoxy)-4,5-diacetyloxyoxan-3-yl] acetate

C19H23NO9 — CID 11101630

IUPAC[(3R,4S,5R,6S)-6-(4-acetamidophenoxy)-4,5-diacetyloxyoxan-3-yl] acetate
SMILESCC(=O)Nc1ccc(O[C@@H]2OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1
InChIInChI=1S/C19H23NO9/c1-10(21)20-14-5-7-15(8-6-14)29-19-18(28-13(4)24)17(27-12(3)23)16(9-25-19)26-11(2)22/h5-8,16-19H,9H2,1-4H3,(H,20,21)/t16-,17+,18-,19+/m1/s1
InChIKeyHNSLLWSNUAXPFO-HCXYKTFWSA-N
MW409.39 g/mol
LogP1.18
Rot. Bonds6

About [(3R,4S,5R,6S)-6-(4-acetamidophenoxy)-4,5-diacetyloxyoxan-3-yl] acetate

[(3R,4S,5R,6S)-6-(4-acetamidophenoxy)-4,5-diacetyloxyoxan-3-yl] acetate (PubChem CID 11101630) has the molecular formula C19H23NO9 and a molecular weight of 409.39 g/mol. Its IUPAC name is [(3R,4S,5R,6S)-6-(4-acetamidophenoxy)-4,5-diacetyloxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5R,6S)-6-(4-acetamidophenoxy)-4,5-diacetyloxyoxan-3-yl] acetate
PubChem CID11101630
Molecular FormulaC19H23NO9
Molecular Weight409.39 g/mol
Exact Mass409.14
IUPAC Name[(3R,4S,5R,6S)-6-(4-acetamidophenoxy)-4,5-diacetyloxyoxan-3-yl] acetate
SMILESCC(=O)Nc1ccc(O[C@@H]2OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1
InChIInChI=1S/C19H23NO9/c1-10(21)20-14-5-7-15(8-6-14)29-19-18(28-13(4)24)17(27-12(3)23)16(9-25-19)26-11(2)22/h5-8,16-19H,9H2,1-4H3,(H,20,21)/t16-,17+,18-,19+/m1/s1
InChIKeyHNSLLWSNUAXPFO-HCXYKTFWSA-N
XLogP1.18
TPSA126.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[4,5-diacetyloxy-6-(4-chlorophenoxy)oxan-3-yl] acetate
CID 3589094
[4,5-diacetyloxy-6-(4-iodophenoxy)oxan-3-yl] acetate
CID 76517783
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[6-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxynaphthalen-2-yl]oxyoxan-3-yl] acetate
CID 44582320
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2S,3R,4S,5R)-3,5-diacetyloxy-2-(4-nitrophenoxy)oxan-4-yl]oxyoxan-3-yl]oxyoxan-3-yl] acetate
CID 101384612
[(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
[(3R,4S,5R,6R)-4,5,6-triacetyloxyoxan-3-yl] acetate
CID 12907258
[4-formyloxy-5-(4-methoxyphenoxy)oxolan-3-yl] acetate
CID 143849703
[(3R,4S,5R)-4,5-diacetyloxy-6-bromooxyoxan-3-yl] acetate
CID 139488832
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5,6-triacetyloxyoxan-3-yl]oxyoxan-3-yl] acetate
CID 10951584
[(3R,4S,5R,6R)-4,5-diacetyloxy-6-(4-methylanilino)oxan-3-yl] acetate
CID 23253956
N-[4-[[(2S)-oxiran-2-yl]methoxy]phenyl]acetamide
CID 737230
5-amino-2-[(2R,3R,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]oxybenzoic acid
CID 146662946

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6S)-6-(4-acetamidophenoxy)-4,5-diacetyloxyoxan-3-yl] acetate?
The IUPAC name of [(3R,4S,5R,6S)-6-(4-acetamidophenoxy)-4,5-diacetyloxyoxan-3-yl] acetate (CID 11101630) is [(3R,4S,5R,6S)-6-(4-acetamidophenoxy)-4,5-diacetyloxyoxan-3-yl] acetate.
What is the SMILES notation for [(3R,4S,5R,6S)-6-(4-acetamidophenoxy)-4,5-diacetyloxyoxan-3-yl] acetate?
The canonical SMILES for [(3R,4S,5R,6S)-6-(4-acetamidophenoxy)-4,5-diacetyloxyoxan-3-yl] acetate is CC(=O)Nc1ccc(O[C@@H]2OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1.
What is the InChIKey of [(3R,4S,5R,6S)-6-(4-acetamidophenoxy)-4,5-diacetyloxyoxan-3-yl] acetate?
The InChIKey is HNSLLWSNUAXPFO-HCXYKTFWSA-N. The full InChI is InChI=1S/C19H23NO9/c1-10(21)20-14-5-7-15(8-6-14)29-19-18(28-13(4)24)17(27-12(3)23)16(9-25-19)26-11(2)22/h5-8,16-19H,9H2,1-4H3,(H,20,21)/t16-,17+,18-,19+/m1/s1.
What are the key properties of [(3R,4S,5R,6S)-6-(4-acetamidophenoxy)-4,5-diacetyloxyoxan-3-yl] acetate?
[(3R,4S,5R,6S)-6-(4-acetamidophenoxy)-4,5-diacetyloxyoxan-3-yl] acetate has a molecular weight of 409.39 g/mol, XLogP of 1.18, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R,6S)-6-(4-acetamidophenoxy)-4,5-diacetyloxyoxan-3-yl] acetate is sourced from PubChem (CID 11101630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).