[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(pentanoyloxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl pentanoate

C22H38O13 — CID 177403994

About [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(pentanoyloxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl pentanoate

[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(pentanoyloxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl pentanoate (PubChem CID 177403994) has the molecular formula C22H38O13 and a molecular weight of 510.53 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(pentanoyloxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl pentanoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(pentanoyloxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl pentanoate
• PubChem CID: 177403994
• Molecular Formula: C22H38O13
• Molecular Weight: 510.53 g/mol
• Exact Mass: 510.23
• IUPAC Name: [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(pentanoyloxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl pentanoate
• SMILES: CCCCC(=O)OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](COC(=O)CCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C22H38O13/c1-3-5-7-14(24)31-9-12-16(26)18(28)19(29)21(33-12)35-22(11-23)20(30)17(27)13(34-22)10-32-15(25)8-6-4-2/h12-13,16-21,23,26-30H,3-11H2,1-2H3/t12-,13-,16-,17-,18+,19-,20+,21-,22+/m1/s1
• InChIKey: NLILIDMJQORLNI-XDGRCVFJSA-N
• XLogP: -1.91
• TPSA: 201.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	510.53
LogP ≤ 5	-1.91
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(pentanoyloxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl pentanoate?

The IUPAC name of [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(pentanoyloxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl pentanoate (CID 177403994) is [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(pentanoyloxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl pentanoate.

What is the SMILES notation for [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(pentanoyloxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl pentanoate?

The canonical SMILES for [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(pentanoyloxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl pentanoate is CCCCC(=O)OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](COC(=O)CCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O.

What is the InChIKey of [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(pentanoyloxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl pentanoate?

The InChIKey is NLILIDMJQORLNI-XDGRCVFJSA-N. The full InChI is InChI=1S/C22H38O13/c1-3-5-7-14(24)31-9-12-16(26)18(28)19(29)21(33-12)35-22(11-23)20(30)17(27)13(34-22)10-32-15(25)8-6-4-2/h12-13,16-21,23,26-30H,3-11H2,1-2H3/t12-,13-,16-,17-,18+,19-,20+,21-,22+/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(pentanoyloxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl pentanoate?

[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(pentanoyloxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl pentanoate has a molecular weight of 510.53 g/mol, XLogP of -1.91, 13 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-[(2S,3S,4S,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(pentanoyloxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl pentanoate is sourced from PubChem (CID 177403994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).