[(3R,6R)-5-benzoyloxy-6-ethoxy-2-methyloxan-3-yl] benzoate

C22H24O6 — CID 144528494

IUPAC[(3R,6R)-5-benzoyloxy-6-ethoxy-2-methyloxan-3-yl] benzoate
SMILESCCO[C@@H]1OC(C)[C@H](OC(=O)c2ccccc2)CC1OC(=O)c1ccccc1
InChIInChI=1S/C22H24O6/c1-3-25-22-19(28-21(24)17-12-8-5-9-13-17)14-18(15(2)26-22)27-20(23)16-10-6-4-7-11-16/h4-13,15,18-19,22H,3,14H2,1-2H3/t15?,18-,19?,22-/m1/s1
InChIKeyAYAPXWPEPFBUMQ-GYOKILDGSA-N
MW384.43 g/mol
LogP3.61
Rot. Bonds6

About [(3R,6R)-5-benzoyloxy-6-ethoxy-2-methyloxan-3-yl] benzoate

[(3R,6R)-5-benzoyloxy-6-ethoxy-2-methyloxan-3-yl] benzoate (PubChem CID 144528494) has the molecular formula C22H24O6 and a molecular weight of 384.43 g/mol. Its IUPAC name is [(3R,6R)-5-benzoyloxy-6-ethoxy-2-methyloxan-3-yl] benzoate.

Molecular Properties

Compound Name[(3R,6R)-5-benzoyloxy-6-ethoxy-2-methyloxan-3-yl] benzoate
PubChem CID144528494
Molecular FormulaC22H24O6
Molecular Weight384.43 g/mol
Exact Mass384.16
IUPAC Name[(3R,6R)-5-benzoyloxy-6-ethoxy-2-methyloxan-3-yl] benzoate
SMILESCCO[C@@H]1OC(C)[C@H](OC(=O)c2ccccc2)CC1OC(=O)c1ccccc1
InChIInChI=1S/C22H24O6/c1-3-25-22-19(28-21(24)17-12-8-5-9-13-17)14-18(15(2)26-22)27-20(23)16-10-6-4-7-11-16/h4-13,15,18-19,22H,3,14H2,1-2H3/t15?,18-,19?,22-/m1/s1
InChIKeyAYAPXWPEPFBUMQ-GYOKILDGSA-N
XLogP3.61
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S,3R,5R,6R)-5-benzoyloxy-2-methyl-6-pent-4-enoxyoxan-3-yl] benzoate
CID 164829804
[(2S,3S,5R)-6-hydroxy-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate
CID 57333728
[(2R,3S,5S)-5-(bromomethyl)-2-methyloxolan-3-yl] benzoate
CID 10614063
[(2R,3S,5R)-5-(bromomethyl)-2-methyloxolan-3-yl] benzoate
CID 10756540
[(2S,3S,5S)-6-fluoro-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate
CID 10315460
[(3R,5S)-5-benzoyloxy-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate
CID 134834310
[(2R,4R,5S)-4-benzoyloxy-5-methyloxolan-2-yl]methyl-trimethylazanium iodide
CID 10668987
[(3S,4S,6R)-3-benzoyloxy-2,6-dimethyloxan-4-yl] benzoate
CID 21307881
[(3S,5R)-2-acetyloxy-5-[[ethoxy(methyl)phosphoryl]methoxy]oxolan-3-yl] benzoate
CID 58521276
(4,5,6-tribenzoyloxy-2-methyloxan-3-yl) benzoate
CID 4091950
[(2S,3R,4S,6S)-3-benzoyloxy-6-hydroxy-2-methyloxan-4-yl] benzoate
CID 10383621
[(2R,3R,4S,6R)-2-acetyloxy-3-benzoyloxy-6-methyloxan-4-yl] benzoate
CID 67552808

Frequently Asked Questions

What is the IUPAC name of [(3R,6R)-5-benzoyloxy-6-ethoxy-2-methyloxan-3-yl] benzoate?
The IUPAC name of [(3R,6R)-5-benzoyloxy-6-ethoxy-2-methyloxan-3-yl] benzoate (CID 144528494) is [(3R,6R)-5-benzoyloxy-6-ethoxy-2-methyloxan-3-yl] benzoate.
What is the SMILES notation for [(3R,6R)-5-benzoyloxy-6-ethoxy-2-methyloxan-3-yl] benzoate?
The canonical SMILES for [(3R,6R)-5-benzoyloxy-6-ethoxy-2-methyloxan-3-yl] benzoate is CCO[C@@H]1OC(C)[C@H](OC(=O)c2ccccc2)CC1OC(=O)c1ccccc1.
What is the InChIKey of [(3R,6R)-5-benzoyloxy-6-ethoxy-2-methyloxan-3-yl] benzoate?
The InChIKey is AYAPXWPEPFBUMQ-GYOKILDGSA-N. The full InChI is InChI=1S/C22H24O6/c1-3-25-22-19(28-21(24)17-12-8-5-9-13-17)14-18(15(2)26-22)27-20(23)16-10-6-4-7-11-16/h4-13,15,18-19,22H,3,14H2,1-2H3/t15?,18-,19?,22-/m1/s1.
What are the key properties of [(3R,6R)-5-benzoyloxy-6-ethoxy-2-methyloxan-3-yl] benzoate?
[(3R,6R)-5-benzoyloxy-6-ethoxy-2-methyloxan-3-yl] benzoate has a molecular weight of 384.43 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6R)-5-benzoyloxy-6-ethoxy-2-methyloxan-3-yl] benzoate is sourced from PubChem (CID 144528494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).