(2R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,3,4,5-pentol

C12H22O13 — CID 142629046

About (2R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,3,4,5-pentol

(2R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,3,4,5-pentol (PubChem CID 142629046) has the molecular formula C12H22O13 and a molecular weight of 374.30 g/mol. Its IUPAC name is (2R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,3,4,5-pentol.

Molecular Properties

• Compound Name: (2R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,3,4,5-pentol
• PubChem CID: 142629046
• Molecular Formula: C12H22O13
• Molecular Weight: 374.30 g/mol
• Exact Mass: 374.11
• IUPAC Name: (2R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,3,4,5-pentol
• SMILES: OC[C@H]1OC(CO)(O[C@]2(O)O[C@H](CO)[C@@H](O)[C@H](O)C2(O)O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C12H22O13/c13-1-4-6(16)8(18)10(3-15,23-4)25-12(22)11(20,21)9(19)7(17)5(2-14)24-12/h4-9,13-22H,1-3H2/t4-,5-,6-,7-,8+,9+,10?,12-/m1/s1
• InChIKey: RFUDDJYHQHWRCR-PRDHKBCQSA-N
• XLogP: -6.76
• TPSA: 229.99 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	374.30
LogP ≤ 5	-6.76
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,3,4,5-pentol?

The IUPAC name of (2R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,3,4,5-pentol (CID 142629046) is (2R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,3,4,5-pentol.

What is the SMILES notation for (2R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,3,4,5-pentol?

The canonical SMILES for (2R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,3,4,5-pentol is OC[C@H]1OC(CO)(O[C@]2(O)O[C@H](CO)[C@@H](O)[C@H](O)C2(O)O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (2R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,3,4,5-pentol?

The InChIKey is RFUDDJYHQHWRCR-PRDHKBCQSA-N. The full InChI is InChI=1S/C12H22O13/c13-1-4-6(16)8(18)10(3-15,23-4)25-12(22)11(20,21)9(19)7(17)5(2-14)24-12/h4-9,13-22H,1-3H2/t4-,5-,6-,7-,8+,9+,10?,12-/m1/s1.

What are the key properties of (2R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,3,4,5-pentol?

(2R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,3,4,5-pentol has a molecular weight of 374.30 g/mol, XLogP of -6.76, 5 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,3,4,5-pentol is sourced from PubChem (CID 142629046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).