bis[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl] benzene-1,2-dicarboxylate

C32H46O24 — CID 70616325

IUPACbis[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl] benzene-1,2-dicarboxylate
SMILESO=C(OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1C(=O)OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C32H46O24/c33-5-13-19(39)25(45)31(9-35,53-13)55-29-23(43)21(41)17(37)15(51-29)7-49-27(47)11-3-1-2-4-12(11)28(48)50-8-16-18(38)22(42)24(44)30(52-16)56-32(10-36)26(46)20(40)14(6-34)54-32/h1-4,13-26,29-30,33-46H,5-10H2/t13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23-,24-,25+,26+,29-,30-,31+,32+/m1/s1
InChIKeyYSYHAPNVUZJADJ-NTGFIFIMSA-N
MW814.70 g/mol
LogP-8.75
Rot. Bonds14

About bis[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl] benzene-1,2-dicarboxylate

bis[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl] benzene-1,2-dicarboxylate (PubChem CID 70616325) has the molecular formula C32H46O24 and a molecular weight of 814.70 g/mol. Its IUPAC name is bis[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl] benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl] benzene-1,2-dicarboxylate
PubChem CID70616325
Molecular FormulaC32H46O24
Molecular Weight814.70 g/mol
Exact Mass814.24
IUPAC Namebis[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl] benzene-1,2-dicarboxylate
SMILESO=C(OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1C(=O)OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C32H46O24/c33-5-13-19(39)25(45)31(9-35,53-13)55-29-23(43)21(41)17(37)15(51-29)7-49-27(47)11-3-1-2-4-12(11)28(48)50-8-16-18(38)22(42)24(44)30(52-16)56-32(10-36)26(46)20(40)14(6-34)54-32/h1-4,13-26,29-30,33-46H,5-10H2/t13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23-,24-,25+,26+,29-,30-,31+,32+/m1/s1
InChIKeyYSYHAPNVUZJADJ-NTGFIFIMSA-N
XLogP-8.75
TPSA391.20 Ų
H-Bond Donors14
H-Bond Acceptors24
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500814.70
LogP ≤ 5-8.75
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1024

Analyze bis[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl] benzene-1,2-dicarboxylate with MolForge

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Related Compounds

[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl benzoate
CID 91864486
[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-hydroxyacetate
CID 67894457
[(2S,3R,4R,5S,6S)-6-[(2S,3R,4R,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate
CID 154831931
[(2R,3S,4R,5R,6R)-6-[(2S,3S,4R,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-methylbutanoate
CID 23304501
(2S,5R)-2-[[(3S,6R)-6-[(2S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 23424019
(2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91846913
(2S,3S,4R,5R,6S)-2-[[(2S,3S,4R,5S,6S)-6-[[(2S,3S,4R,5S,6R)-6-[(2S,3S,4S,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124934467
(2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-[(2R,3R,4R,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 44655806
(2R,3R,4S,5R,6R)-2-[[(2R,3R,4S,5R,6S)-6-[[(2R,3R,4S,5R,6R)-6-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11968300
2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 170923599
(3R,4S,5R,6R)-2-[(2S,3S,4S,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 6326101
(3S,4R,5R,6S)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 156614239

Frequently Asked Questions

What is the IUPAC name of bis[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl] benzene-1,2-dicarboxylate?
The IUPAC name of bis[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl] benzene-1,2-dicarboxylate (CID 70616325) is bis[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl] benzene-1,2-dicarboxylate.
What is the SMILES notation for bis[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl] benzene-1,2-dicarboxylate?
The canonical SMILES for bis[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl] benzene-1,2-dicarboxylate is O=C(OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1C(=O)OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of bis[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl] benzene-1,2-dicarboxylate?
The InChIKey is YSYHAPNVUZJADJ-NTGFIFIMSA-N. The full InChI is InChI=1S/C32H46O24/c33-5-13-19(39)25(45)31(9-35,53-13)55-29-23(43)21(41)17(37)15(51-29)7-49-27(47)11-3-1-2-4-12(11)28(48)50-8-16-18(38)22(42)24(44)30(52-16)56-32(10-36)26(46)20(40)14(6-34)54-32/h1-4,13-26,29-30,33-46H,5-10H2/t13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23-,24-,25+,26+,29-,30-,31+,32+/m1/s1.
What are the key properties of bis[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl] benzene-1,2-dicarboxylate?
bis[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl] benzene-1,2-dicarboxylate has a molecular weight of 814.70 g/mol, XLogP of -8.75, 14 rotatable bonds, 14 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl] benzene-1,2-dicarboxylate is sourced from PubChem (CID 70616325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).