(2R,3S,4R,5R)-2-(2,3-dihydroxypropoxy)-3,4,5,6-tetrahydroxyhexanal

C9H18O8 — CID 22810381

IUPAC(2R,3S,4R,5R)-2-(2,3-dihydroxypropoxy)-3,4,5,6-tetrahydroxyhexanal
SMILESO=C[C@H](OCC(O)CO)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C9H18O8/c10-1-5(13)4-17-7(3-12)9(16)8(15)6(14)2-11/h3,5-11,13-16H,1-2,4H2/t5?,6-,7+,8-,9-/m1/s1
InChIKeyHBXMHIOFEFXLOB-HFYYSOHNSA-N
MW254.23 g/mol
LogP-4.00
Rot. Bonds9

About (2R,3S,4R,5R)-2-(2,3-dihydroxypropoxy)-3,4,5,6-tetrahydroxyhexanal

(2R,3S,4R,5R)-2-(2,3-dihydroxypropoxy)-3,4,5,6-tetrahydroxyhexanal (PubChem CID 22810381) has the molecular formula C9H18O8 and a molecular weight of 254.23 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-(2,3-dihydroxypropoxy)-3,4,5,6-tetrahydroxyhexanal.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-(2,3-dihydroxypropoxy)-3,4,5,6-tetrahydroxyhexanal
PubChem CID22810381
Molecular FormulaC9H18O8
Molecular Weight254.23 g/mol
Exact Mass254.10
IUPAC Name(2R,3S,4R,5R)-2-(2,3-dihydroxypropoxy)-3,4,5,6-tetrahydroxyhexanal
SMILESO=C[C@H](OCC(O)CO)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C9H18O8/c10-1-5(13)4-17-7(3-12)9(16)8(15)6(14)2-11/h3,5-11,13-16H,1-2,4H2/t5?,6-,7+,8-,9-/m1/s1
InChIKeyHBXMHIOFEFXLOB-HFYYSOHNSA-N
XLogP-4.00
TPSA147.68 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.23
LogP ≤ 5-4.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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,4R,5R)-2-(2,3-dihydroxypropoxy)-3,4,5,6-tetrahydroxyhexanal?
The IUPAC name of (2R,3S,4R,5R)-2-(2,3-dihydroxypropoxy)-3,4,5,6-tetrahydroxyhexanal (CID 22810381) is (2R,3S,4R,5R)-2-(2,3-dihydroxypropoxy)-3,4,5,6-tetrahydroxyhexanal.
What is the SMILES notation for (2R,3S,4R,5R)-2-(2,3-dihydroxypropoxy)-3,4,5,6-tetrahydroxyhexanal?
The canonical SMILES for (2R,3S,4R,5R)-2-(2,3-dihydroxypropoxy)-3,4,5,6-tetrahydroxyhexanal is O=C[C@H](OCC(O)CO)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3S,4R,5R)-2-(2,3-dihydroxypropoxy)-3,4,5,6-tetrahydroxyhexanal?
The InChIKey is HBXMHIOFEFXLOB-HFYYSOHNSA-N. The full InChI is InChI=1S/C9H18O8/c10-1-5(13)4-17-7(3-12)9(16)8(15)6(14)2-11/h3,5-11,13-16H,1-2,4H2/t5?,6-,7+,8-,9-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-(2,3-dihydroxypropoxy)-3,4,5,6-tetrahydroxyhexanal?
(2R,3S,4R,5R)-2-(2,3-dihydroxypropoxy)-3,4,5,6-tetrahydroxyhexanal has a molecular weight of 254.23 g/mol, XLogP of -4.00, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-(2,3-dihydroxypropoxy)-3,4,5,6-tetrahydroxyhexanal is sourced from PubChem (CID 22810381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).