(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal

C15H30O15 — CID 139557023

IUPAC(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
SMILESO=C[C@H](O)[C@@H](O)[C@H](O)CO.O=C[C@H](O)[C@@H](O)[C@H](O)CO.O=C[C@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/3C5H10O5/c3*6-1-3(8)5(10)4(9)2-7/h3*1,3-5,7-10H,2H2/t3*3-,4+,5+/m000/s1
InChIKeyJIEUNXTVLAWHMR-QZGFPUONSA-N
MW450.39 g/mol
LogP-8.22
Rot. Bonds12

About (2R,3S,4R)-2,3,4,5-tetrahydroxypentanal

(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal (PubChem CID 139557023) has the molecular formula C15H30O15 and a molecular weight of 450.39 g/mol. Its IUPAC name is (2R,3S,4R)-2,3,4,5-tetrahydroxypentanal.

Molecular Properties

Compound Name(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
PubChem CID139557023
Molecular FormulaC15H30O15
Molecular Weight450.39 g/mol
Exact Mass450.16
IUPAC Name(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
SMILESO=C[C@H](O)[C@@H](O)[C@H](O)CO.O=C[C@H](O)[C@@H](O)[C@H](O)CO.O=C[C@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/3C5H10O5/c3*6-1-3(8)5(10)4(9)2-7/h3*1,3-5,7-10H,2H2/t3*3-,4+,5+/m000/s1
InChIKeyJIEUNXTVLAWHMR-QZGFPUONSA-N
XLogP-8.22
TPSA293.97 Ų
H-Bond Donors12
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500450.39
LogP ≤ 5-8.22
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

(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
(2S,3R,4R)-2,3,4,5-tetrahydroxypentanal;(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal
CID 87648240
(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
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;bis((2R,3S,4R)-2,3,4,5-tetrahydroxypentanal)
CID 57347809
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 86597567
(2S)-2,3,4,5,6-pentahydroxyhexanal
CID 89242343
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87772987
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87227969
(3R,4R)-2,3,4,5,6-pentahydroxyhexanal
CID 130245293

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-2,3,4,5-tetrahydroxypentanal?
The IUPAC name of (2R,3S,4R)-2,3,4,5-tetrahydroxypentanal (CID 139557023) is (2R,3S,4R)-2,3,4,5-tetrahydroxypentanal.
What is the SMILES notation for (2R,3S,4R)-2,3,4,5-tetrahydroxypentanal?
The canonical SMILES for (2R,3S,4R)-2,3,4,5-tetrahydroxypentanal is O=C[C@H](O)[C@@H](O)[C@H](O)CO.O=C[C@H](O)[C@@H](O)[C@H](O)CO.O=C[C@H](O)[C@@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3S,4R)-2,3,4,5-tetrahydroxypentanal?
The InChIKey is JIEUNXTVLAWHMR-QZGFPUONSA-N. The full InChI is InChI=1S/3C5H10O5/c3*6-1-3(8)5(10)4(9)2-7/h3*1,3-5,7-10H,2H2/t3*3-,4+,5+/m000/s1.
What are the key properties of (2R,3S,4R)-2,3,4,5-tetrahydroxypentanal?
(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal has a molecular weight of 450.39 g/mol, XLogP of -8.22, 12 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-2,3,4,5-tetrahydroxypentanal is sourced from PubChem (CID 139557023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).