2,4,5-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal

C12H22O10 — CID 162935755

IUPAC2,4,5-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal
SMILESCC(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)C=O
InChIInChI=1S/C12H22O10/c1-4(15)7(17)11(5(16)2-13)22-12-10(20)9(19)8(18)6(3-14)21-12/h2,4-12,14-20H,3H2,1H3
InChIKeyOWIFTNHCDDEBHR-UHFFFAOYSA-N
MW326.30 g/mol
LogP-4.53
Rot. Bonds7

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

2,4,5-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal (PubChem CID 162935755) has the molecular formula C12H22O10 and a molecular weight of 326.30 g/mol. Its IUPAC name is 2,4,5-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal.

Molecular Properties

Compound Name2,4,5-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal
PubChem CID162935755
Molecular FormulaC12H22O10
Molecular Weight326.30 g/mol
Exact Mass326.12
IUPAC Name2,4,5-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal
SMILESCC(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)C=O
InChIInChI=1S/C12H22O10/c1-4(15)7(17)11(5(16)2-13)22-12-10(20)9(19)8(18)6(3-14)21-12/h2,4-12,14-20H,3H2,1H3
InChIKeyOWIFTNHCDDEBHR-UHFFFAOYSA-N
XLogP-4.53
TPSA177.14 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.30
LogP ≤ 5-4.53
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2,4,5-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal?
The IUPAC name of 2,4,5-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal (CID 162935755) is 2,4,5-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal.
What is the SMILES notation for 2,4,5-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal?
The canonical SMILES for 2,4,5-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal is CC(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)C=O.
What is the InChIKey of 2,4,5-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal?
The InChIKey is OWIFTNHCDDEBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O10/c1-4(15)7(17)11(5(16)2-13)22-12-10(20)9(19)8(18)6(3-14)21-12/h2,4-12,14-20H,3H2,1H3.
What are the key properties of 2,4,5-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal?
2,4,5-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal has a molecular weight of 326.30 g/mol, XLogP of -4.53, 7 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal is sourced from PubChem (CID 162935755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).