3-[(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]-3-hydroxy-2-methylpropanoic acid

C15H26O13 — CID 141229028

About 3-[(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]-3-hydroxy-2-methylpropanoic acid

3-[(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]-3-hydroxy-2-methylpropanoic acid (PubChem CID 141229028) has the molecular formula C15H26O13 and a molecular weight of 414.36 g/mol. Its IUPAC name is 3-[(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]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 3-[(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]-3-hydroxy-2-methylpropanoic acid
• PubChem CID: 141229028
• Molecular Formula: C15H26O13
• Molecular Weight: 414.36 g/mol
• Exact Mass: 414.14
• IUPAC Name: 3-[(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]-3-hydroxy-2-methylpropanoic acid
• SMILES: CC(C(=O)O)C(O)[C@H]1O[C@H](OC2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C15H26O13/c1-4(13(24)25)6(18)11-9(21)8(20)10(22)14(26-11)28-15(3-17)12(23)7(19)5(2-16)27-15/h4-12,14,16-23H,2-3H2,1H3,(H,24,25)/t4?,5-,6?,7-,8+,9+,10-,11-,12+,14-,15?/m1/s1
• InChIKey: BYKBRVBTNZRXOR-JZHHROHPSA-N
• XLogP: -5.31
• TPSA: 226.83 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	414.36
LogP ≤ 5	-5.31
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-[(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]-3-hydroxy-2-methylpropanoic acid?

The IUPAC name of 3-[(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]-3-hydroxy-2-methylpropanoic acid (CID 141229028) is 3-[(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]-3-hydroxy-2-methylpropanoic acid.

What is the SMILES notation for 3-[(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]-3-hydroxy-2-methylpropanoic acid?

The canonical SMILES for 3-[(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]-3-hydroxy-2-methylpropanoic acid is CC(C(=O)O)C(O)[C@H]1O[C@H](OC2(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 3-[(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]-3-hydroxy-2-methylpropanoic acid?

The InChIKey is BYKBRVBTNZRXOR-JZHHROHPSA-N. The full InChI is InChI=1S/C15H26O13/c1-4(13(24)25)6(18)11-9(21)8(20)10(22)14(26-11)28-15(3-17)12(23)7(19)5(2-16)27-15/h4-12,14,16-23H,2-3H2,1H3,(H,24,25)/t4?,5-,6?,7-,8+,9+,10-,11-,12+,14-,15?/m1/s1.

What are the key properties of 3-[(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]-3-hydroxy-2-methylpropanoic acid?

3-[(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]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 414.36 g/mol, XLogP of -5.31, 7 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(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]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 141229028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).