2-(3,4,5-trihydroxy-6-methyloxan-2-yl)acetaldehyde

C8H14O5 — CID 88533979

IUPAC2-(3,4,5-trihydroxy-6-methyloxan-2-yl)acetaldehyde
SMILESCC1OC(CC=O)C(O)C(O)C1O
InChIInChI=1S/C8H14O5/c1-4-6(10)8(12)7(11)5(13-4)2-3-9/h3-8,10-12H,2H2,1H3
InChIKeyLRUJDWKBYBJALM-UHFFFAOYSA-N
MW190.19 g/mol
LogP-1.55
Rot. Bonds2

About 2-(3,4,5-trihydroxy-6-methyloxan-2-yl)acetaldehyde

2-(3,4,5-trihydroxy-6-methyloxan-2-yl)acetaldehyde (PubChem CID 88533979) has the molecular formula C8H14O5 and a molecular weight of 190.19 g/mol. Its IUPAC name is 2-(3,4,5-trihydroxy-6-methyloxan-2-yl)acetaldehyde.

Molecular Properties

Compound Name2-(3,4,5-trihydroxy-6-methyloxan-2-yl)acetaldehyde
PubChem CID88533979
Molecular FormulaC8H14O5
Molecular Weight190.19 g/mol
Exact Mass190.08
IUPAC Name2-(3,4,5-trihydroxy-6-methyloxan-2-yl)acetaldehyde
SMILESCC1OC(CC=O)C(O)C(O)C1O
InChIInChI=1S/C8H14O5/c1-4-6(10)8(12)7(11)5(13-4)2-3-9/h3-8,10-12H,2H2,1H3
InChIKeyLRUJDWKBYBJALM-UHFFFAOYSA-N
XLogP-1.55
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.19
LogP ≤ 5-1.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(3,4,5-trihydroxy-6-methyloxan-2-yl)acetaldehyde?
The IUPAC name of 2-(3,4,5-trihydroxy-6-methyloxan-2-yl)acetaldehyde (CID 88533979) is 2-(3,4,5-trihydroxy-6-methyloxan-2-yl)acetaldehyde.
What is the SMILES notation for 2-(3,4,5-trihydroxy-6-methyloxan-2-yl)acetaldehyde?
The canonical SMILES for 2-(3,4,5-trihydroxy-6-methyloxan-2-yl)acetaldehyde is CC1OC(CC=O)C(O)C(O)C1O.
What is the InChIKey of 2-(3,4,5-trihydroxy-6-methyloxan-2-yl)acetaldehyde?
The InChIKey is LRUJDWKBYBJALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O5/c1-4-6(10)8(12)7(11)5(13-4)2-3-9/h3-8,10-12H,2H2,1H3.
What are the key properties of 2-(3,4,5-trihydroxy-6-methyloxan-2-yl)acetaldehyde?
2-(3,4,5-trihydroxy-6-methyloxan-2-yl)acetaldehyde has a molecular weight of 190.19 g/mol, XLogP of -1.55, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,5-trihydroxy-6-methyloxan-2-yl)acetaldehyde is sourced from PubChem (CID 88533979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).