[(3R,4R,5S)-4,5-diacetyloxy-6-(2-cyano-4-methylphenoxy)oxan-3-yl] acetate

C19H21NO8 — CID 121300807

IUPAC[(3R,4R,5S)-4,5-diacetyloxy-6-(2-cyano-4-methylphenoxy)oxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)C(Oc2ccc(C)cc2C#N)OC[C@H]1OC(C)=O
InChIInChI=1S/C19H21NO8/c1-10-5-6-15(14(7-10)8-20)28-19-18(27-13(4)23)17(26-12(3)22)16(9-24-19)25-11(2)21/h5-7,16-19H,9H2,1-4H3/t16-,17-,18+,19?/m1/s1
InChIKeyYKDCSCKMDZXJIX-KAKFPZCNSA-N
MW391.38 g/mol
LogP1.40
Rot. Bonds5

About [(3R,4R,5S)-4,5-diacetyloxy-6-(2-cyano-4-methylphenoxy)oxan-3-yl] acetate

[(3R,4R,5S)-4,5-diacetyloxy-6-(2-cyano-4-methylphenoxy)oxan-3-yl] acetate (PubChem CID 121300807) has the molecular formula C19H21NO8 and a molecular weight of 391.38 g/mol. Its IUPAC name is [(3R,4R,5S)-4,5-diacetyloxy-6-(2-cyano-4-methylphenoxy)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4R,5S)-4,5-diacetyloxy-6-(2-cyano-4-methylphenoxy)oxan-3-yl] acetate
PubChem CID121300807
Molecular FormulaC19H21NO8
Molecular Weight391.38 g/mol
Exact Mass391.13
IUPAC Name[(3R,4R,5S)-4,5-diacetyloxy-6-(2-cyano-4-methylphenoxy)oxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)C(Oc2ccc(C)cc2C#N)OC[C@H]1OC(C)=O
InChIInChI=1S/C19H21NO8/c1-10-5-6-15(14(7-10)8-20)28-19-18(27-13(4)23)17(26-12(3)22)16(9-24-19)25-11(2)21/h5-7,16-19H,9H2,1-4H3/t16-,17-,18+,19?/m1/s1
InChIKeyYKDCSCKMDZXJIX-KAKFPZCNSA-N
XLogP1.40
TPSA121.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 [(3R,4R,5S)-4,5-diacetyloxy-6-(2-cyano-4-methylphenoxy)oxan-3-yl] acetate?
The IUPAC name of [(3R,4R,5S)-4,5-diacetyloxy-6-(2-cyano-4-methylphenoxy)oxan-3-yl] acetate (CID 121300807) is [(3R,4R,5S)-4,5-diacetyloxy-6-(2-cyano-4-methylphenoxy)oxan-3-yl] acetate.
What is the SMILES notation for [(3R,4R,5S)-4,5-diacetyloxy-6-(2-cyano-4-methylphenoxy)oxan-3-yl] acetate?
The canonical SMILES for [(3R,4R,5S)-4,5-diacetyloxy-6-(2-cyano-4-methylphenoxy)oxan-3-yl] acetate is CC(=O)O[C@H]1[C@H](OC(C)=O)C(Oc2ccc(C)cc2C#N)OC[C@H]1OC(C)=O.
What is the InChIKey of [(3R,4R,5S)-4,5-diacetyloxy-6-(2-cyano-4-methylphenoxy)oxan-3-yl] acetate?
The InChIKey is YKDCSCKMDZXJIX-KAKFPZCNSA-N. The full InChI is InChI=1S/C19H21NO8/c1-10-5-6-15(14(7-10)8-20)28-19-18(27-13(4)23)17(26-12(3)22)16(9-24-19)25-11(2)21/h5-7,16-19H,9H2,1-4H3/t16-,17-,18+,19?/m1/s1.
What are the key properties of [(3R,4R,5S)-4,5-diacetyloxy-6-(2-cyano-4-methylphenoxy)oxan-3-yl] acetate?
[(3R,4R,5S)-4,5-diacetyloxy-6-(2-cyano-4-methylphenoxy)oxan-3-yl] acetate has a molecular weight of 391.38 g/mol, XLogP of 1.40, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5S)-4,5-diacetyloxy-6-(2-cyano-4-methylphenoxy)oxan-3-yl] acetate is sourced from PubChem (CID 121300807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).