ethanol;propane-1,2,3-triol;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal;(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal

C16H36O14 — CID 163871444

IUPACethanol;propane-1,2,3-triol;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal;(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal
SMILESCCO.C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=O.O=C[C@H](O)[C@H](O)[C@H](O)CO.OCC(O)CO
InChIInChI=1S/C6H12O5.C5H10O5.C3H8O3.C2H6O/c1-3(8)5(10)6(11)4(9)2-7;6-1-3(8)5(10)4(9)2-7;4-1-3(6)2-5;1-2-3/h2-6,8-11H,1H3;1,3-5,7-10H,2H2;3-6H,1-2H2;3H,2H2,1H3/t3-,4-,5-,6-;3-,4+,5-;;/m00../s1
InChIKeyPLDUQATXUPXCSX-TXFKKLCZSA-N
MW452.45 g/mol
LogP-6.76
Rot. Bonds10

About ethanol;propane-1,2,3-triol;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal;(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal

ethanol;propane-1,2,3-triol;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal;(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal (PubChem CID 163871444) has the molecular formula C16H36O14 and a molecular weight of 452.45 g/mol. Its IUPAC name is ethanol;propane-1,2,3-triol;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal;(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal.

Molecular Properties

Compound Nameethanol;propane-1,2,3-triol;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal;(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal
PubChem CID163871444
Molecular FormulaC16H36O14
Molecular Weight452.45 g/mol
Exact Mass452.21
IUPAC Nameethanol;propane-1,2,3-triol;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal;(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal
SMILESCCO.C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=O.O=C[C@H](O)[C@H](O)[C@H](O)CO.OCC(O)CO
InChIInChI=1S/C6H12O5.C5H10O5.C3H8O3.C2H6O/c1-3(8)5(10)6(11)4(9)2-7;6-1-3(8)5(10)4(9)2-7;4-1-3(6)2-5;1-2-3/h2-6,8-11H,1H3;1,3-5,7-10H,2H2;3-6H,1-2H2;3H,2H2,1H3/t3-,4-,5-,6-;3-,4+,5-;;/m00../s1
InChIKeyPLDUQATXUPXCSX-TXFKKLCZSA-N
XLogP-6.76
TPSA276.90 Ų
H-Bond Donors12
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500452.45
LogP ≤ 5-6.76
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethanol;propane-1,2,3-triol;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal;(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal?
The IUPAC name of ethanol;propane-1,2,3-triol;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal;(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal (CID 163871444) is ethanol;propane-1,2,3-triol;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal;(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal.
What is the SMILES notation for ethanol;propane-1,2,3-triol;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal;(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal?
The canonical SMILES for ethanol;propane-1,2,3-triol;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal;(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal is CCO.C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=O.O=C[C@H](O)[C@H](O)[C@H](O)CO.OCC(O)CO.
What is the InChIKey of ethanol;propane-1,2,3-triol;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal;(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal?
The InChIKey is PLDUQATXUPXCSX-TXFKKLCZSA-N. The full InChI is InChI=1S/C6H12O5.C5H10O5.C3H8O3.C2H6O/c1-3(8)5(10)6(11)4(9)2-7;6-1-3(8)5(10)4(9)2-7;4-1-3(6)2-5;1-2-3/h2-6,8-11H,1H3;1,3-5,7-10H,2H2;3-6H,1-2H2;3H,2H2,1H3/t3-,4-,5-,6-;3-,4+,5-;;/m00../s1.
What are the key properties of ethanol;propane-1,2,3-triol;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal;(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal?
ethanol;propane-1,2,3-triol;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal;(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal has a molecular weight of 452.45 g/mol, XLogP of -6.76, 10 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;propane-1,2,3-triol;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal;(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal is sourced from PubChem (CID 163871444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).