(2R,3R,4S)-3-hydroxy-2-(hydroxymethyl)-4-phenylmethoxypentanedial

C13H16O5 — CID 15235480

IUPAC(2R,3R,4S)-3-hydroxy-2-(hydroxymethyl)-4-phenylmethoxypentanedial
SMILESO=C[C@H](CO)[C@@H](O)[C@@H](C=O)OCc1ccccc1
InChIInChI=1S/C13H16O5/c14-6-11(7-15)13(17)12(8-16)18-9-10-4-2-1-3-5-10/h1-6,8,11-13,15,17H,7,9H2/t11-,12-,13-/m1/s1
InChIKeyZFHUBTKXIASEGG-JHJVBQTASA-N
MW252.27 g/mol
LogP-0.06
Rot. Bonds8

About (2R,3R,4S)-3-hydroxy-2-(hydroxymethyl)-4-phenylmethoxypentanedial

(2R,3R,4S)-3-hydroxy-2-(hydroxymethyl)-4-phenylmethoxypentanedial (PubChem CID 15235480) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is (2R,3R,4S)-3-hydroxy-2-(hydroxymethyl)-4-phenylmethoxypentanedial.

Molecular Properties

Compound Name(2R,3R,4S)-3-hydroxy-2-(hydroxymethyl)-4-phenylmethoxypentanedial
PubChem CID15235480
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name(2R,3R,4S)-3-hydroxy-2-(hydroxymethyl)-4-phenylmethoxypentanedial
SMILESO=C[C@H](CO)[C@@H](O)[C@@H](C=O)OCc1ccccc1
InChIInChI=1S/C13H16O5/c14-6-11(7-15)13(17)12(8-16)18-9-10-4-2-1-3-5-10/h1-6,8,11-13,15,17H,7,9H2/t11-,12-,13-/m1/s1
InChIKeyZFHUBTKXIASEGG-JHJVBQTASA-N
XLogP-0.06
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-phenylmethoxyhexanal
CID 88598218
3,4-dihydroxy-2-phenylmethoxybutanal
CID 174530051
(2R,3R,4R)-3,4,7-trihydroxy-6-methyl-5-oxo-2-phenylmethoxyheptanal
CID 102041193
(2R,3R,4S,5R)-6-hydroxy-2,3,4,5-tetrakis(phenylmethoxy)hexanal
CID 54316923
(2S,3R,4R,5S)-5-hydroxy-2,3,4-tris(phenylmethoxy)hexanal
CID 18610492
(2R,3R)-2,3-bis(phenylmethoxy)pent-4-enal
CID 56926974
(2R,3R,4R,5R)-4,5,6-trihydroxy-3-[(4-methoxyphenyl)methoxy]-2-phenylmethoxyhexanal
CID 174667133
2,4,5,6-tetrahydroxy-3-phenylmethoxyhexanal
CID 561693
(2S,3S)-3-methyl-2-phenylmethoxypentanal
CID 86607759
(2R,3R)-3-methoxy-3-phenyl-2-phenylmethoxypropanal
CID 52912809
(E,2S,3R)-5-methoxy-2,3-bis(phenylmethoxy)pent-4-enal
CID 11313391
(E,2S,3R)-2,3-bis(phenylmethoxy)hept-4-enal
CID 102023534

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-3-hydroxy-2-(hydroxymethyl)-4-phenylmethoxypentanedial?
The IUPAC name of (2R,3R,4S)-3-hydroxy-2-(hydroxymethyl)-4-phenylmethoxypentanedial (CID 15235480) is (2R,3R,4S)-3-hydroxy-2-(hydroxymethyl)-4-phenylmethoxypentanedial.
What is the SMILES notation for (2R,3R,4S)-3-hydroxy-2-(hydroxymethyl)-4-phenylmethoxypentanedial?
The canonical SMILES for (2R,3R,4S)-3-hydroxy-2-(hydroxymethyl)-4-phenylmethoxypentanedial is O=C[C@H](CO)[C@@H](O)[C@@H](C=O)OCc1ccccc1.
What is the InChIKey of (2R,3R,4S)-3-hydroxy-2-(hydroxymethyl)-4-phenylmethoxypentanedial?
The InChIKey is ZFHUBTKXIASEGG-JHJVBQTASA-N. The full InChI is InChI=1S/C13H16O5/c14-6-11(7-15)13(17)12(8-16)18-9-10-4-2-1-3-5-10/h1-6,8,11-13,15,17H,7,9H2/t11-,12-,13-/m1/s1.
What are the key properties of (2R,3R,4S)-3-hydroxy-2-(hydroxymethyl)-4-phenylmethoxypentanedial?
(2R,3R,4S)-3-hydroxy-2-(hydroxymethyl)-4-phenylmethoxypentanedial has a molecular weight of 252.27 g/mol, XLogP of -0.06, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-3-hydroxy-2-(hydroxymethyl)-4-phenylmethoxypentanedial is sourced from PubChem (CID 15235480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).