2,3,4,5-tetrahydroxy-3,4,5-trimethoxyhexanal

C9H18O8 — CID 146657328

IUPAC2,3,4,5-tetrahydroxy-3,4,5-trimethoxyhexanal
SMILESCOC(C)(O)C(O)(OC)C(O)(OC)C(O)C=O
InChIInChI=1S/C9H18O8/c1-7(12,15-2)9(14,17-4)8(13,16-3)6(11)5-10/h5-6,11-14H,1-4H3
InChIKeyPQNNLVZOARXACK-UHFFFAOYSA-N
MW254.23 g/mol
LogP-2.43
Rot. Bonds7

About 2,3,4,5-tetrahydroxy-3,4,5-trimethoxyhexanal

2,3,4,5-tetrahydroxy-3,4,5-trimethoxyhexanal (PubChem CID 146657328) has the molecular formula C9H18O8 and a molecular weight of 254.23 g/mol. Its IUPAC name is 2,3,4,5-tetrahydroxy-3,4,5-trimethoxyhexanal.

Molecular Properties

Compound Name2,3,4,5-tetrahydroxy-3,4,5-trimethoxyhexanal
PubChem CID146657328
Molecular FormulaC9H18O8
Molecular Weight254.23 g/mol
Exact Mass254.10
IUPAC Name2,3,4,5-tetrahydroxy-3,4,5-trimethoxyhexanal
SMILESCOC(C)(O)C(O)(OC)C(O)(OC)C(O)C=O
InChIInChI=1S/C9H18O8/c1-7(12,15-2)9(14,17-4)8(13,16-3)6(11)5-10/h5-6,11-14H,1-4H3
InChIKeyPQNNLVZOARXACK-UHFFFAOYSA-N
XLogP-2.43
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.23
LogP ≤ 5-2.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrahydroxy-3,4,5-trimethoxyhexanal?
The IUPAC name of 2,3,4,5-tetrahydroxy-3,4,5-trimethoxyhexanal (CID 146657328) is 2,3,4,5-tetrahydroxy-3,4,5-trimethoxyhexanal.
What is the SMILES notation for 2,3,4,5-tetrahydroxy-3,4,5-trimethoxyhexanal?
The canonical SMILES for 2,3,4,5-tetrahydroxy-3,4,5-trimethoxyhexanal is COC(C)(O)C(O)(OC)C(O)(OC)C(O)C=O.
What is the InChIKey of 2,3,4,5-tetrahydroxy-3,4,5-trimethoxyhexanal?
The InChIKey is PQNNLVZOARXACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O8/c1-7(12,15-2)9(14,17-4)8(13,16-3)6(11)5-10/h5-6,11-14H,1-4H3.
What are the key properties of 2,3,4,5-tetrahydroxy-3,4,5-trimethoxyhexanal?
2,3,4,5-tetrahydroxy-3,4,5-trimethoxyhexanal has a molecular weight of 254.23 g/mol, XLogP of -2.43, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrahydroxy-3,4,5-trimethoxyhexanal is sourced from PubChem (CID 146657328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).