[(3R,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-benzoyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] benzoate

C25H28O12 — CID 162997602

IUPAC[(3R,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-benzoyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] benzoate
SMILESO=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](OC(=O)c2ccccc2)[C@H](O)[C@H]1O)c1ccccc1
InChIInChI=1S/C25H28O12/c26-11-15-17(27)19(29)21(25(35-15)37-23(32)14-9-5-2-6-10-14)36-24-20(30)18(28)16(12-33-24)34-22(31)13-7-3-1-4-8-13/h1-10,15-21,24-30H,11-12H2/t15-,16-,17-,18+,19+,20-,21-,24+,25+/m1/s1
InChIKeyDTOGDRFAQQZHED-OEOPBYIYSA-N
MW520.49 g/mol
LogP-1.03
Rot. Bonds7

About [(3R,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-benzoyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] benzoate

[(3R,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-benzoyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] benzoate (PubChem CID 162997602) has the molecular formula C25H28O12 and a molecular weight of 520.49 g/mol. Its IUPAC name is [(3R,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-benzoyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] benzoate.

Molecular Properties

Compound Name[(3R,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-benzoyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] benzoate
PubChem CID162997602
Molecular FormulaC25H28O12
Molecular Weight520.49 g/mol
Exact Mass520.16
IUPAC Name[(3R,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-benzoyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] benzoate
SMILESO=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](OC(=O)c2ccccc2)[C@H](O)[C@H]1O)c1ccccc1
InChIInChI=1S/C25H28O12/c26-11-15-17(27)19(29)21(25(35-15)37-23(32)14-9-5-2-6-10-14)36-24-20(30)18(28)16(12-33-24)34-22(31)13-7-3-1-4-8-13/h1-10,15-21,24-30H,11-12H2/t15-,16-,17-,18+,19+,20-,21-,24+,25+/m1/s1
InChIKeyDTOGDRFAQQZHED-OEOPBYIYSA-N
XLogP-1.03
TPSA181.44 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.49
LogP ≤ 5-1.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze [(3R,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-benzoyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] benzoate with MolForge

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Related Compounds

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CID 10906400

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-benzoyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] benzoate?
The IUPAC name of [(3R,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-benzoyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] benzoate (CID 162997602) is [(3R,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-benzoyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] benzoate.
What is the SMILES notation for [(3R,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-benzoyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] benzoate?
The canonical SMILES for [(3R,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-benzoyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] benzoate is O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](OC(=O)c2ccccc2)[C@H](O)[C@H]1O)c1ccccc1.
What is the InChIKey of [(3R,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-benzoyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] benzoate?
The InChIKey is DTOGDRFAQQZHED-OEOPBYIYSA-N. The full InChI is InChI=1S/C25H28O12/c26-11-15-17(27)19(29)21(25(35-15)37-23(32)14-9-5-2-6-10-14)36-24-20(30)18(28)16(12-33-24)34-22(31)13-7-3-1-4-8-13/h1-10,15-21,24-30H,11-12H2/t15-,16-,17-,18+,19+,20-,21-,24+,25+/m1/s1.
What are the key properties of [(3R,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-benzoyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] benzoate?
[(3R,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-benzoyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] benzoate has a molecular weight of 520.49 g/mol, XLogP of -1.03, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-benzoyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] benzoate is sourced from PubChem (CID 162997602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).