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

C21H22O5 — CID 21307881

IUPAC[(3S,4S,6R)-3-benzoyloxy-2,6-dimethyloxan-4-yl] benzoate
SMILESCC1O[C@H](C)C[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C21H22O5/c1-14-13-18(25-20(22)16-9-5-3-6-10-16)19(15(2)24-14)26-21(23)17-11-7-4-8-12-17/h3-12,14-15,18-19H,13H2,1-2H3/t14-,15?,18+,19+/m1/s1
InChIKeyRQKMDKQNBVCLJB-WWSNYEOCSA-N
MW354.40 g/mol
LogP3.63
Rot. Bonds4

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

[(3S,4S,6R)-3-benzoyloxy-2,6-dimethyloxan-4-yl] benzoate (PubChem CID 21307881) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is [(3S,4S,6R)-3-benzoyloxy-2,6-dimethyloxan-4-yl] benzoate.

Molecular Properties

Compound Name[(3S,4S,6R)-3-benzoyloxy-2,6-dimethyloxan-4-yl] benzoate
PubChem CID21307881
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Name[(3S,4S,6R)-3-benzoyloxy-2,6-dimethyloxan-4-yl] benzoate
SMILESCC1O[C@H](C)C[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C21H22O5/c1-14-13-18(25-20(22)16-9-5-3-6-10-16)19(15(2)24-14)26-21(23)17-11-7-4-8-12-17/h3-12,14-15,18-19H,13H2,1-2H3/t14-,15?,18+,19+/m1/s1
InChIKeyRQKMDKQNBVCLJB-WWSNYEOCSA-N
XLogP3.63
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(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
[(2S,3R,4R,5S)-4,5-dibenzoyloxy-6-hydroxy-2-methyloxan-3-yl] benzoate
CID 51066637
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-hydroxy-2-methyloxan-3-yl] benzoate
CID 23241913
(4,5,6-tribenzoyloxy-2-methyloxan-3-yl) benzoate
CID 4091950
[(2S,3R,4R)-4-hydroxy-2-methoxy-6-methyloxan-3-yl] benzoate
CID 69240332
[(2R,3R,4R)-6-hydroxy-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate
CID 14768720
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-methoxy-2-methyloxan-3-yl] benzoate
CID 14094516
[(2S,3R,4R,5S,6R)-4,5-dibenzoyloxy-6-methoxy-2-methyloxan-3-yl] benzoate
CID 14094517
[(2R,3S,5S)-5-(bromomethyl)-2-methyloxolan-3-yl] benzoate
CID 10614063
[(2R,3S,5R)-5-(bromomethyl)-2-methyloxolan-3-yl] benzoate
CID 10756540
[(4S,5R)-2,5-dibenzoyloxyoxan-4-yl] benzoate
CID 14079539

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,6R)-3-benzoyloxy-2,6-dimethyloxan-4-yl] benzoate?
The IUPAC name of [(3S,4S,6R)-3-benzoyloxy-2,6-dimethyloxan-4-yl] benzoate (CID 21307881) is [(3S,4S,6R)-3-benzoyloxy-2,6-dimethyloxan-4-yl] benzoate.
What is the SMILES notation for [(3S,4S,6R)-3-benzoyloxy-2,6-dimethyloxan-4-yl] benzoate?
The canonical SMILES for [(3S,4S,6R)-3-benzoyloxy-2,6-dimethyloxan-4-yl] benzoate is CC1O[C@H](C)C[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(3S,4S,6R)-3-benzoyloxy-2,6-dimethyloxan-4-yl] benzoate?
The InChIKey is RQKMDKQNBVCLJB-WWSNYEOCSA-N. The full InChI is InChI=1S/C21H22O5/c1-14-13-18(25-20(22)16-9-5-3-6-10-16)19(15(2)24-14)26-21(23)17-11-7-4-8-12-17/h3-12,14-15,18-19H,13H2,1-2H3/t14-,15?,18+,19+/m1/s1.
What are the key properties of [(3S,4S,6R)-3-benzoyloxy-2,6-dimethyloxan-4-yl] benzoate?
[(3S,4S,6R)-3-benzoyloxy-2,6-dimethyloxan-4-yl] benzoate has a molecular weight of 354.40 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,6R)-3-benzoyloxy-2,6-dimethyloxan-4-yl] benzoate is sourced from PubChem (CID 21307881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).