[(2R,3R,4R,5R,6R)-3-acetyloxy-5,6-diethoxy-8-oxo-2-phenyloxocan-4-yl] acetate

C21H28O8 — CID 10454124

IUPAC[(2R,3R,4R,5R,6R)-3-acetyloxy-5,6-diethoxy-8-oxo-2-phenyloxocan-4-yl] acetate
SMILESCCO[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](c2ccccc2)OC(=O)C[C@H]1OCC
InChIInChI=1S/C21H28O8/c1-5-25-16-12-17(24)29-18(15-10-8-7-9-11-15)20(27-13(3)22)21(28-14(4)23)19(16)26-6-2/h7-11,16,18-21H,5-6,12H2,1-4H3/t16-,18-,19-,20-,21-/m1/s1
InChIKeyAGPVKYQQAJPEGH-GHRYLNIYSA-N
MW408.45 g/mol
LogP2.35
Rot. Bonds7

About [(2R,3R,4R,5R,6R)-3-acetyloxy-5,6-diethoxy-8-oxo-2-phenyloxocan-4-yl] acetate

[(2R,3R,4R,5R,6R)-3-acetyloxy-5,6-diethoxy-8-oxo-2-phenyloxocan-4-yl] acetate (PubChem CID 10454124) has the molecular formula C21H28O8 and a molecular weight of 408.45 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R)-3-acetyloxy-5,6-diethoxy-8-oxo-2-phenyloxocan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6R)-3-acetyloxy-5,6-diethoxy-8-oxo-2-phenyloxocan-4-yl] acetate
PubChem CID10454124
Molecular FormulaC21H28O8
Molecular Weight408.45 g/mol
Exact Mass408.18
IUPAC Name[(2R,3R,4R,5R,6R)-3-acetyloxy-5,6-diethoxy-8-oxo-2-phenyloxocan-4-yl] acetate
SMILESCCO[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](c2ccccc2)OC(=O)C[C@H]1OCC
InChIInChI=1S/C21H28O8/c1-5-25-16-12-17(24)29-18(15-10-8-7-9-11-15)20(27-13(3)22)21(28-14(4)23)19(16)26-6-2/h7-11,16,18-21H,5-6,12H2,1-4H3/t16-,18-,19-,20-,21-/m1/s1
InChIKeyAGPVKYQQAJPEGH-GHRYLNIYSA-N
XLogP2.35
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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,3R,4R,5R,6R)-3-acetyloxy-5,6-diethoxy-8-oxo-2-phenyloxocan-4-yl] acetate?
The IUPAC name of [(2R,3R,4R,5R,6R)-3-acetyloxy-5,6-diethoxy-8-oxo-2-phenyloxocan-4-yl] acetate (CID 10454124) is [(2R,3R,4R,5R,6R)-3-acetyloxy-5,6-diethoxy-8-oxo-2-phenyloxocan-4-yl] acetate.
What is the SMILES notation for [(2R,3R,4R,5R,6R)-3-acetyloxy-5,6-diethoxy-8-oxo-2-phenyloxocan-4-yl] acetate?
The canonical SMILES for [(2R,3R,4R,5R,6R)-3-acetyloxy-5,6-diethoxy-8-oxo-2-phenyloxocan-4-yl] acetate is CCO[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](c2ccccc2)OC(=O)C[C@H]1OCC.
What is the InChIKey of [(2R,3R,4R,5R,6R)-3-acetyloxy-5,6-diethoxy-8-oxo-2-phenyloxocan-4-yl] acetate?
The InChIKey is AGPVKYQQAJPEGH-GHRYLNIYSA-N. The full InChI is InChI=1S/C21H28O8/c1-5-25-16-12-17(24)29-18(15-10-8-7-9-11-15)20(27-13(3)22)21(28-14(4)23)19(16)26-6-2/h7-11,16,18-21H,5-6,12H2,1-4H3/t16-,18-,19-,20-,21-/m1/s1.
What are the key properties of [(2R,3R,4R,5R,6R)-3-acetyloxy-5,6-diethoxy-8-oxo-2-phenyloxocan-4-yl] acetate?
[(2R,3R,4R,5R,6R)-3-acetyloxy-5,6-diethoxy-8-oxo-2-phenyloxocan-4-yl] acetate has a molecular weight of 408.45 g/mol, XLogP of 2.35, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6R)-3-acetyloxy-5,6-diethoxy-8-oxo-2-phenyloxocan-4-yl] acetate is sourced from PubChem (CID 10454124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).