2-hydroxy-2-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]acetaldehyde

C12H20O10 — CID 18669501

IUPAC2-hydroxy-2-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]acetaldehyde
SMILESO=CC(O)C1OCC(O)C1OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C12H20O10/c13-1-4(15)10-11(5(16)3-20-10)22-12-9(19)8(18)7(17)6(2-14)21-12/h1,4-12,14-19H,2-3H2
InChIKeyJPLATTLXZFUKRQ-UHFFFAOYSA-N
MW324.28 g/mol
LogP-4.51
Rot. Bonds5

About 2-hydroxy-2-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]acetaldehyde

2-hydroxy-2-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]acetaldehyde (PubChem CID 18669501) has the molecular formula C12H20O10 and a molecular weight of 324.28 g/mol. Its IUPAC name is 2-hydroxy-2-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]acetaldehyde.

Molecular Properties

Compound Name2-hydroxy-2-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]acetaldehyde
PubChem CID18669501
Molecular FormulaC12H20O10
Molecular Weight324.28 g/mol
Exact Mass324.11
IUPAC Name2-hydroxy-2-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]acetaldehyde
SMILESO=CC(O)C1OCC(O)C1OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C12H20O10/c13-1-4(15)10-11(5(16)3-20-10)22-12-9(19)8(18)7(17)6(2-14)21-12/h1,4-12,14-19H,2-3H2
InChIKeyJPLATTLXZFUKRQ-UHFFFAOYSA-N
XLogP-4.51
TPSA166.14 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.28
LogP ≤ 5-4.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]acetaldehyde?
The IUPAC name of 2-hydroxy-2-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]acetaldehyde (CID 18669501) is 2-hydroxy-2-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]acetaldehyde.
What is the SMILES notation for 2-hydroxy-2-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]acetaldehyde?
The canonical SMILES for 2-hydroxy-2-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]acetaldehyde is O=CC(O)C1OCC(O)C1OC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 2-hydroxy-2-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]acetaldehyde?
The InChIKey is JPLATTLXZFUKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O10/c13-1-4(15)10-11(5(16)3-20-10)22-12-9(19)8(18)7(17)6(2-14)21-12/h1,4-12,14-19H,2-3H2.
What are the key properties of 2-hydroxy-2-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]acetaldehyde?
2-hydroxy-2-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]acetaldehyde has a molecular weight of 324.28 g/mol, XLogP of -4.51, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]acetaldehyde is sourced from PubChem (CID 18669501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).