[4,5,6-triacetyloxy-5-(phenylmethoxymethyl)oxan-2-yl]methyl acetate

C22H28O10 — CID 123626996

IUPAC[4,5,6-triacetyloxy-5-(phenylmethoxymethyl)oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1CC(OC(C)=O)C(COCc2ccccc2)(OC(C)=O)C(OC(C)=O)O1
InChIInChI=1S/C22H28O10/c1-14(23)28-12-19-10-20(29-15(2)24)22(32-17(4)26,21(31-19)30-16(3)25)13-27-11-18-8-6-5-7-9-18/h5-9,19-21H,10-13H2,1-4H3
InChIKeyCGPLHRLPNKYZCK-UHFFFAOYSA-N
MW452.46 g/mol
LogP1.68
Rot. Bonds9

About [4,5,6-triacetyloxy-5-(phenylmethoxymethyl)oxan-2-yl]methyl acetate

[4,5,6-triacetyloxy-5-(phenylmethoxymethyl)oxan-2-yl]methyl acetate (PubChem CID 123626996) has the molecular formula C22H28O10 and a molecular weight of 452.46 g/mol. Its IUPAC name is [4,5,6-triacetyloxy-5-(phenylmethoxymethyl)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[4,5,6-triacetyloxy-5-(phenylmethoxymethyl)oxan-2-yl]methyl acetate
PubChem CID123626996
Molecular FormulaC22H28O10
Molecular Weight452.46 g/mol
Exact Mass452.17
IUPAC Name[4,5,6-triacetyloxy-5-(phenylmethoxymethyl)oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1CC(OC(C)=O)C(COCc2ccccc2)(OC(C)=O)C(OC(C)=O)O1
InChIInChI=1S/C22H28O10/c1-14(23)28-12-19-10-20(29-15(2)24)22(32-17(4)26,21(31-19)30-16(3)25)13-27-11-18-8-6-5-7-9-18/h5-9,19-21H,10-13H2,1-4H3
InChIKeyCGPLHRLPNKYZCK-UHFFFAOYSA-N
XLogP1.68
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(3S,4S,5R,6R)-2,3-diacetyloxy-6-ethyl-5-methyl-3-(phenylmethoxymethyl)oxan-4-yl] acetate
CID 90441555
[(2R,6S)-6-(phenylmethoxymethyl)-1,4-dioxan-2-yl]methyl acetate
CID 93493280
[(2S,5S)-5-(2-phenylmethoxyethoxymethyl)oxolan-2-yl]methyl acetate
CID 125485988
[(1R,3R,4R,5R,6R,7R)-7-acetyloxy-4,6-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,8-dioxabicyclo[3.2.1]octan-3-yl]methyl acetate
CID 102507208
[(1S,2S,3R,5S)-2-phenylmethoxy-6-oxabicyclo[3.1.0]hexan-3-yl]methyl acetate
CID 11129110
[(2R,3R,4R,5S)-5-acetyloxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl acetate
CID 134882849
[(2S,3S,4R,5R)-4,5-diacetyloxy-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate
CID 66906843
CID 123841413
CID 123841413
[6-acetyloxy-3-methyl-2-(phenylmethoxymethyl)oxan-4-yl] acetate
CID 58326011
2-[(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]ethyl acetate
CID 71481945
[(2R,3S,4S,5R,6R)-6-acetyloxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 12900869
[(1R,2S)-2-(phenylmethoxymethyl)cyclopent-3-en-1-yl] acetate
CID 134852857

Frequently Asked Questions

What is the IUPAC name of [4,5,6-triacetyloxy-5-(phenylmethoxymethyl)oxan-2-yl]methyl acetate?
The IUPAC name of [4,5,6-triacetyloxy-5-(phenylmethoxymethyl)oxan-2-yl]methyl acetate (CID 123626996) is [4,5,6-triacetyloxy-5-(phenylmethoxymethyl)oxan-2-yl]methyl acetate.
What is the SMILES notation for [4,5,6-triacetyloxy-5-(phenylmethoxymethyl)oxan-2-yl]methyl acetate?
The canonical SMILES for [4,5,6-triacetyloxy-5-(phenylmethoxymethyl)oxan-2-yl]methyl acetate is CC(=O)OCC1CC(OC(C)=O)C(COCc2ccccc2)(OC(C)=O)C(OC(C)=O)O1.
What is the InChIKey of [4,5,6-triacetyloxy-5-(phenylmethoxymethyl)oxan-2-yl]methyl acetate?
The InChIKey is CGPLHRLPNKYZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O10/c1-14(23)28-12-19-10-20(29-15(2)24)22(32-17(4)26,21(31-19)30-16(3)25)13-27-11-18-8-6-5-7-9-18/h5-9,19-21H,10-13H2,1-4H3.
What are the key properties of [4,5,6-triacetyloxy-5-(phenylmethoxymethyl)oxan-2-yl]methyl acetate?
[4,5,6-triacetyloxy-5-(phenylmethoxymethyl)oxan-2-yl]methyl acetate has a molecular weight of 452.46 g/mol, XLogP of 1.68, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5,6-triacetyloxy-5-(phenylmethoxymethyl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 123626996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).