(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-phenylmethoxyhexanal

C13H18O6 — CID 88598218

IUPAC(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-phenylmethoxyhexanal
SMILESO=C[C@@H](OCc1ccccc1)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C13H18O6/c14-6-10(16)12(17)13(18)11(7-15)19-8-9-4-2-1-3-5-9/h1-5,7,10-14,16-18H,6,8H2/t10-,11-,12-,13-/m1/s1
InChIKeyKDHGLPPVAVEOHX-FDYHWXHSSA-N
MW270.28 g/mol
LogP-1.15
Rot. Bonds8

About (2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-phenylmethoxyhexanal

(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-phenylmethoxyhexanal (PubChem CID 88598218) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is (2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-phenylmethoxyhexanal.

Molecular Properties

Compound Name(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-phenylmethoxyhexanal
PubChem CID88598218
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Name(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-phenylmethoxyhexanal
SMILESO=C[C@@H](OCc1ccccc1)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C13H18O6/c14-6-10(16)12(17)13(18)11(7-15)19-8-9-4-2-1-3-5-9/h1-5,7,10-14,16-18H,6,8H2/t10-,11-,12-,13-/m1/s1
InChIKeyKDHGLPPVAVEOHX-FDYHWXHSSA-N
XLogP-1.15
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 5-1.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,4-dihydroxy-2-phenylmethoxybutanal
CID 174530051
(2R,3R,4S)-3-hydroxy-2-(hydroxymethyl)-4-phenylmethoxypentanedial
CID 15235480
2,4,5,6-tetrahydroxy-3-phenylmethoxyhexanal
CID 561693
(2R,3R,4R,5R)-4,5,6-trihydroxy-3-[(4-methoxyphenyl)methoxy]-2-phenylmethoxyhexanal
CID 174667133
(2R,3R,4R)-3,4,7-trihydroxy-6-methyl-5-oxo-2-phenylmethoxyheptanal
CID 102041193
(2R,3S)-1-phenylmethoxybutane-1,2,3,4-tetrol
CID 69033542
6-phenylmethoxyheptane-1,2,3,4,5-pentol
CID 174419324
(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
(2S,3R,4R,5S)-3,4-bis(phenylmethoxy)hexane-1,2,5,6-tetrol
CID 10893804
benzyl N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]carbamate
CID 71433377

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-phenylmethoxyhexanal?
The IUPAC name of (2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-phenylmethoxyhexanal (CID 88598218) is (2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-phenylmethoxyhexanal.
What is the SMILES notation for (2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-phenylmethoxyhexanal?
The canonical SMILES for (2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-phenylmethoxyhexanal is O=C[C@@H](OCc1ccccc1)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-phenylmethoxyhexanal?
The InChIKey is KDHGLPPVAVEOHX-FDYHWXHSSA-N. The full InChI is InChI=1S/C13H18O6/c14-6-10(16)12(17)13(18)11(7-15)19-8-9-4-2-1-3-5-9/h1-5,7,10-14,16-18H,6,8H2/t10-,11-,12-,13-/m1/s1.
What are the key properties of (2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-phenylmethoxyhexanal?
(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-phenylmethoxyhexanal has a molecular weight of 270.28 g/mol, XLogP of -1.15, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-phenylmethoxyhexanal is sourced from PubChem (CID 88598218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).