(2S,4R)-pentane-1,2,3,4,5-pentol;propane-1,2,3-triol;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal

C13H30O13 — CID 134284179

IUPAC(2S,4R)-pentane-1,2,3,4,5-pentol;propane-1,2,3-triol;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
SMILESO=C[C@H](O)[C@@H](O)[C@H](O)CO.OCC(O)CO.OC[C@@H](O)C(O)[C@@H](O)CO
InChIInChI=1S/C5H12O5.C5H10O5.C3H8O3/c2*6-1-3(8)5(10)4(9)2-7;4-1-3(6)2-5/h3-10H,1-2H2;1,3-5,7-10H,2H2;3-6H,1-2H2/t3-,4+,5?;3-,4+,5+;/m.0./s1
InChIKeyNLHMOPNHUGCRJR-FMTJWRRRSA-N
MW394.37 g/mol
LogP-7.35
Rot. Bonds10

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

(2S,4R)-pentane-1,2,3,4,5-pentol;propane-1,2,3-triol;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal (PubChem CID 134284179) has the molecular formula C13H30O13 and a molecular weight of 394.37 g/mol. Its IUPAC name is (2S,4R)-pentane-1,2,3,4,5-pentol;propane-1,2,3-triol;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal.

Molecular Properties

Compound Name(2S,4R)-pentane-1,2,3,4,5-pentol;propane-1,2,3-triol;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
PubChem CID134284179
Molecular FormulaC13H30O13
Molecular Weight394.37 g/mol
Exact Mass394.17
IUPAC Name(2S,4R)-pentane-1,2,3,4,5-pentol;propane-1,2,3-triol;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
SMILESO=C[C@H](O)[C@@H](O)[C@H](O)CO.OCC(O)CO.OC[C@@H](O)C(O)[C@@H](O)CO
InChIInChI=1S/C5H12O5.C5H10O5.C3H8O3/c2*6-1-3(8)5(10)4(9)2-7;4-1-3(6)2-5/h3-10H,1-2H2;1,3-5,7-10H,2H2;3-6H,1-2H2/t3-,4+,5?;3-,4+,5+;/m.0./s1
InChIKeyNLHMOPNHUGCRJR-FMTJWRRRSA-N
XLogP-7.35
TPSA259.83 Ų
H-Bond Donors12
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500394.37
LogP ≤ 5-7.35
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;propane-1,2,3-triol
CID 87178496
(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
CID 139557023
(2S,3R,4R)-2,3,4,5-tetrahydroxypentanal;(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal
CID 87648240
(2S,3S,4R)-2,3,4,5-tetrahydroxy(113C)pentanal
CID 131883808
(2R,3R,4R)-2,3,4,5-tetrahydroxy(2,3,4,5-13C4)pentanal
CID 87229143
(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal
CID 5311110
(2S,3S,4S)-2,3,4,5-tetrahydroxy(1,2,3,4,5-13C5)pentanal
CID 155903800
(2R,3R,4R)-2,3,4,5-tetrahydroxy(1,2-13C2)pentanal
CID 101262553
ethanol;(2S,4R)-pentane-1,2,3,4,5-pentol;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
CID 88521604
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;bis((2R,3S,4R)-2,3,4,5-tetrahydroxypentanal)
CID 57347809
2,3,4,5,6-pentahydroxyhexanal;pentane-1,2,3,4,5-pentol
CID 22593493
ethanol;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;bis(propane-1,2,3-triol)
CID 173331965

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-pentane-1,2,3,4,5-pentol;propane-1,2,3-triol;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal?
The IUPAC name of (2S,4R)-pentane-1,2,3,4,5-pentol;propane-1,2,3-triol;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal (CID 134284179) is (2S,4R)-pentane-1,2,3,4,5-pentol;propane-1,2,3-triol;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal.
What is the SMILES notation for (2S,4R)-pentane-1,2,3,4,5-pentol;propane-1,2,3-triol;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal?
The canonical SMILES for (2S,4R)-pentane-1,2,3,4,5-pentol;propane-1,2,3-triol;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal is O=C[C@H](O)[C@@H](O)[C@H](O)CO.OCC(O)CO.OC[C@@H](O)C(O)[C@@H](O)CO.
What is the InChIKey of (2S,4R)-pentane-1,2,3,4,5-pentol;propane-1,2,3-triol;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal?
The InChIKey is NLHMOPNHUGCRJR-FMTJWRRRSA-N. The full InChI is InChI=1S/C5H12O5.C5H10O5.C3H8O3/c2*6-1-3(8)5(10)4(9)2-7;4-1-3(6)2-5/h3-10H,1-2H2;1,3-5,7-10H,2H2;3-6H,1-2H2/t3-,4+,5?;3-,4+,5+;/m.0./s1.
What are the key properties of (2S,4R)-pentane-1,2,3,4,5-pentol;propane-1,2,3-triol;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal?
(2S,4R)-pentane-1,2,3,4,5-pentol;propane-1,2,3-triol;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal has a molecular weight of 394.37 g/mol, XLogP of -7.35, 10 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-pentane-1,2,3,4,5-pentol;propane-1,2,3-triol;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal is sourced from PubChem (CID 134284179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).