[(2R,3S,4S,5R,6S)-5-benzoyloxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl benzoate

C21H22O8 — CID 2817446

IUPAC[(2R,3S,4S,5R,6S)-5-benzoyloxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl benzoate
SMILESCO[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C21H22O8/c1-26-21-18(29-20(25)14-10-6-3-7-11-14)17(23)16(22)15(28-21)12-27-19(24)13-8-4-2-5-9-13/h2-11,15-18,21-23H,12H2,1H3/t15-,16-,17+,18-,21+/m1/s1
InChIKeyXILYXPMGDAVPPF-YKGACUOXSA-N
MW402.40 g/mol
LogP1.16
Rot. Bonds6

About [(2R,3S,4S,5R,6S)-5-benzoyloxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl benzoate

[(2R,3S,4S,5R,6S)-5-benzoyloxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl benzoate (PubChem CID 2817446) has the molecular formula C21H22O8 and a molecular weight of 402.40 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-5-benzoyloxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-5-benzoyloxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl benzoate
PubChem CID2817446
Molecular FormulaC21H22O8
Molecular Weight402.40 g/mol
Exact Mass402.13
IUPAC Name[(2R,3S,4S,5R,6S)-5-benzoyloxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl benzoate
SMILESCO[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C21H22O8/c1-26-21-18(29-20(25)14-10-6-3-7-11-14)17(23)16(22)15(28-21)12-27-19(24)13-8-4-2-5-9-13/h2-11,15-18,21-23H,12H2,1H3/t15-,16-,17+,18-,21+/m1/s1
InChIKeyXILYXPMGDAVPPF-YKGACUOXSA-N
XLogP1.16
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-5-benzoyloxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3S,4S,5R,6S)-5-benzoyloxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl benzoate (CID 2817446) is [(2R,3S,4S,5R,6S)-5-benzoyloxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-5-benzoyloxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-5-benzoyloxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl benzoate is CO[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3S,4S,5R,6S)-5-benzoyloxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl benzoate?
The InChIKey is XILYXPMGDAVPPF-YKGACUOXSA-N. The full InChI is InChI=1S/C21H22O8/c1-26-21-18(29-20(25)14-10-6-3-7-11-14)17(23)16(22)15(28-21)12-27-19(24)13-8-4-2-5-9-13/h2-11,15-18,21-23H,12H2,1H3/t15-,16-,17+,18-,21+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-5-benzoyloxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl benzoate?
[(2R,3S,4S,5R,6S)-5-benzoyloxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl benzoate has a molecular weight of 402.40 g/mol, XLogP of 1.16, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-5-benzoyloxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 2817446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).