[(2R,3R,4S,6R)-2-acetyloxy-3-benzoyloxy-6-methyloxan-4-yl] benzoate

C22H22O7 — CID 67552808

IUPAC[(2R,3R,4S,6R)-2-acetyloxy-3-benzoyloxy-6-methyloxan-4-yl] benzoate
SMILESCC(=O)O[C@H]1O[C@H](C)C[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C22H22O7/c1-14-13-18(28-20(24)16-9-5-3-6-10-16)19(22(26-14)27-15(2)23)29-21(25)17-11-7-4-8-12-17/h3-12,14,18-19,22H,13H2,1-2H3/t14-,18+,19-,22-/m1/s1
InChIKeyXZHPRINTYSTSCR-XFIWCOJDSA-N
MW398.41 g/mol
LogP3.14
Rot. Bonds5

About [(2R,3R,4S,6R)-2-acetyloxy-3-benzoyloxy-6-methyloxan-4-yl] benzoate

[(2R,3R,4S,6R)-2-acetyloxy-3-benzoyloxy-6-methyloxan-4-yl] benzoate (PubChem CID 67552808) has the molecular formula C22H22O7 and a molecular weight of 398.41 g/mol. Its IUPAC name is [(2R,3R,4S,6R)-2-acetyloxy-3-benzoyloxy-6-methyloxan-4-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,6R)-2-acetyloxy-3-benzoyloxy-6-methyloxan-4-yl] benzoate
PubChem CID67552808
Molecular FormulaC22H22O7
Molecular Weight398.41 g/mol
Exact Mass398.14
IUPAC Name[(2R,3R,4S,6R)-2-acetyloxy-3-benzoyloxy-6-methyloxan-4-yl] benzoate
SMILESCC(=O)O[C@H]1O[C@H](C)C[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C22H22O7/c1-14-13-18(28-20(24)16-9-5-3-6-10-16)19(22(26-14)27-15(2)23)29-21(25)17-11-7-4-8-12-17/h3-12,14,18-19,22H,13H2,1-2H3/t14-,18+,19-,22-/m1/s1
InChIKeyXZHPRINTYSTSCR-XFIWCOJDSA-N
XLogP3.14
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(3S,4S,6R)-3-benzoyloxy-2,6-dimethyloxan-4-yl] benzoate
CID 21307881
[(2S)-4,5-diacetyloxy-2-benzoyloxyoxolan-3-yl] benzoate
CID 58625785
[(2S,3R,4R)-4-hydroxy-2-methoxy-6-methyloxan-3-yl] benzoate
CID 69240332
[(2R,3R,4R)-5-acetyloxy-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate
CID 170041809
[(2R,4S)-5-acetyloxy-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate
CID 159107500
[(2S,3R,4S,6S)-3-benzoyloxy-6-hydroxy-2-methyloxan-4-yl] benzoate
CID 10383621
[(2R,4S,5S)-5-acetyloxy-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 2783912
[(2S,3S,4R,5R)-5-acetyloxy-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 44629946
[(2R,3R,4R,5S)-5-acetyloxy-3,4-dibenzoyloxy(513C)oxolan-2-yl]methyl benzoate
CID 165412453
[(2S,3R,4S,5R,6S)-6-acetyloxy-2-(acetyloxymethyl)-4,5-dibenzoyloxyoxan-3-yl] benzoate
CID 167099181
[(4S,5R)-2,5-dibenzoyloxyoxan-4-yl] benzoate
CID 14079539
(4,5,6-tribenzoyloxy-2-methyloxan-3-yl) benzoate
CID 4091950

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,6R)-2-acetyloxy-3-benzoyloxy-6-methyloxan-4-yl] benzoate?
The IUPAC name of [(2R,3R,4S,6R)-2-acetyloxy-3-benzoyloxy-6-methyloxan-4-yl] benzoate (CID 67552808) is [(2R,3R,4S,6R)-2-acetyloxy-3-benzoyloxy-6-methyloxan-4-yl] benzoate.
What is the SMILES notation for [(2R,3R,4S,6R)-2-acetyloxy-3-benzoyloxy-6-methyloxan-4-yl] benzoate?
The canonical SMILES for [(2R,3R,4S,6R)-2-acetyloxy-3-benzoyloxy-6-methyloxan-4-yl] benzoate is CC(=O)O[C@H]1O[C@H](C)C[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3R,4S,6R)-2-acetyloxy-3-benzoyloxy-6-methyloxan-4-yl] benzoate?
The InChIKey is XZHPRINTYSTSCR-XFIWCOJDSA-N. The full InChI is InChI=1S/C22H22O7/c1-14-13-18(28-20(24)16-9-5-3-6-10-16)19(22(26-14)27-15(2)23)29-21(25)17-11-7-4-8-12-17/h3-12,14,18-19,22H,13H2,1-2H3/t14-,18+,19-,22-/m1/s1.
What are the key properties of [(2R,3R,4S,6R)-2-acetyloxy-3-benzoyloxy-6-methyloxan-4-yl] benzoate?
[(2R,3R,4S,6R)-2-acetyloxy-3-benzoyloxy-6-methyloxan-4-yl] benzoate has a molecular weight of 398.41 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,6R)-2-acetyloxy-3-benzoyloxy-6-methyloxan-4-yl] benzoate is sourced from PubChem (CID 67552808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).