(2R,3S,4S,5R)-2-(2,3-dihydroxypropoxy)-3,4,5-trihydroxyhexanal

C9H18O7 — CID 54375315

IUPAC(2R,3S,4S,5R)-2-(2,3-dihydroxypropoxy)-3,4,5-trihydroxyhexanal
SMILESC[C@@H](O)[C@H](O)[C@H](O)[C@H](C=O)OCC(O)CO
InChIInChI=1S/C9H18O7/c1-5(12)8(14)9(15)7(3-11)16-4-6(13)2-10/h3,5-10,12-15H,2,4H2,1H3/t5-,6?,7+,8+,9-/m1/s1
InChIKeyUWBREKPHQFJORF-BXHGQEOQSA-N
MW238.24 g/mol
LogP-2.97
Rot. Bonds8

About (2R,3S,4S,5R)-2-(2,3-dihydroxypropoxy)-3,4,5-trihydroxyhexanal

(2R,3S,4S,5R)-2-(2,3-dihydroxypropoxy)-3,4,5-trihydroxyhexanal (PubChem CID 54375315) has the molecular formula C9H18O7 and a molecular weight of 238.24 g/mol. Its IUPAC name is (2R,3S,4S,5R)-2-(2,3-dihydroxypropoxy)-3,4,5-trihydroxyhexanal.

Molecular Properties

Compound Name(2R,3S,4S,5R)-2-(2,3-dihydroxypropoxy)-3,4,5-trihydroxyhexanal
PubChem CID54375315
Molecular FormulaC9H18O7
Molecular Weight238.24 g/mol
Exact Mass238.11
IUPAC Name(2R,3S,4S,5R)-2-(2,3-dihydroxypropoxy)-3,4,5-trihydroxyhexanal
SMILESC[C@@H](O)[C@H](O)[C@H](O)[C@H](C=O)OCC(O)CO
InChIInChI=1S/C9H18O7/c1-5(12)8(14)9(15)7(3-11)16-4-6(13)2-10/h3,5-10,12-15H,2,4H2,1H3/t5-,6?,7+,8+,9-/m1/s1
InChIKeyUWBREKPHQFJORF-BXHGQEOQSA-N
XLogP-2.97
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 5-2.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-2-(2,3-dihydroxypropoxy)-3,4,5-trihydroxyhexanal?
The IUPAC name of (2R,3S,4S,5R)-2-(2,3-dihydroxypropoxy)-3,4,5-trihydroxyhexanal (CID 54375315) is (2R,3S,4S,5R)-2-(2,3-dihydroxypropoxy)-3,4,5-trihydroxyhexanal.
What is the SMILES notation for (2R,3S,4S,5R)-2-(2,3-dihydroxypropoxy)-3,4,5-trihydroxyhexanal?
The canonical SMILES for (2R,3S,4S,5R)-2-(2,3-dihydroxypropoxy)-3,4,5-trihydroxyhexanal is C[C@@H](O)[C@H](O)[C@H](O)[C@H](C=O)OCC(O)CO.
What is the InChIKey of (2R,3S,4S,5R)-2-(2,3-dihydroxypropoxy)-3,4,5-trihydroxyhexanal?
The InChIKey is UWBREKPHQFJORF-BXHGQEOQSA-N. The full InChI is InChI=1S/C9H18O7/c1-5(12)8(14)9(15)7(3-11)16-4-6(13)2-10/h3,5-10,12-15H,2,4H2,1H3/t5-,6?,7+,8+,9-/m1/s1.
What are the key properties of (2R,3S,4S,5R)-2-(2,3-dihydroxypropoxy)-3,4,5-trihydroxyhexanal?
(2R,3S,4S,5R)-2-(2,3-dihydroxypropoxy)-3,4,5-trihydroxyhexanal has a molecular weight of 238.24 g/mol, XLogP of -2.97, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-2-(2,3-dihydroxypropoxy)-3,4,5-trihydroxyhexanal is sourced from PubChem (CID 54375315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).