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

C26H30O13 — CID 73355242

IUPAC[(2R,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6S)-6-benzoyloxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1
InChIInChI=1S/C26H30O13/c27-17-15(11-35-23(33)13-7-3-1-4-8-13)37-25(21(31)19(17)29)36-12-16-18(28)20(30)22(32)26(38-16)39-24(34)14-9-5-2-6-10-14/h1-10,15-22,25-32H,11-12H2/t15-,16-,17-,18-,19+,20+,21-,22-,25-,26+/m1/s1
InChIKeyNMJQZNCXSRWPAF-GXMBHZMLSA-N
MW550.51 g/mol
LogP-1.67
Rot. Bonds8

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

[(2R,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6S)-6-benzoyloxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl benzoate (PubChem CID 73355242) has the molecular formula C26H30O13 and a molecular weight of 550.51 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6S)-6-benzoyloxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6S)-6-benzoyloxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
PubChem CID73355242
Molecular FormulaC26H30O13
Molecular Weight550.51 g/mol
Exact Mass550.17
IUPAC Name[(2R,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6S)-6-benzoyloxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1
InChIInChI=1S/C26H30O13/c27-17-15(11-35-23(33)13-7-3-1-4-8-13)37-25(21(31)19(17)29)36-12-16-18(28)20(30)22(32)26(38-16)39-24(34)14-9-5-2-6-10-14/h1-10,15-22,25-32H,11-12H2/t15-,16-,17-,18-,19+,20+,21-,22-,25-,26+/m1/s1
InChIKeyNMJQZNCXSRWPAF-GXMBHZMLSA-N
XLogP-1.67
TPSA201.67 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500550.51
LogP ≤ 5-1.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6S)-6-benzoyloxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6S)-6-benzoyloxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl benzoate (CID 73355242) is [(2R,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6S)-6-benzoyloxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6S)-6-benzoyloxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6S)-6-benzoyloxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl benzoate is O=C(OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1.
What is the InChIKey of [(2R,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6S)-6-benzoyloxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl benzoate?
The InChIKey is NMJQZNCXSRWPAF-GXMBHZMLSA-N. The full InChI is InChI=1S/C26H30O13/c27-17-15(11-35-23(33)13-7-3-1-4-8-13)37-25(21(31)19(17)29)36-12-16-18(28)20(30)22(32)26(38-16)39-24(34)14-9-5-2-6-10-14/h1-10,15-22,25-32H,11-12H2/t15-,16-,17-,18-,19+,20+,21-,22-,25-,26+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6S)-6-benzoyloxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl benzoate?
[(2R,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6S)-6-benzoyloxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl benzoate has a molecular weight of 550.51 g/mol, XLogP of -1.67, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6S)-6-benzoyloxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 73355242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).