2,4,5,6-tetrahydroxy-3-phenylmethoxyhexanal

C13H18O6 — CID 561693

IUPAC2,4,5,6-tetrahydroxy-3-phenylmethoxyhexanal
SMILESO=CC(O)C(OCc1ccccc1)C(O)C(O)CO
InChIInChI=1S/C13H18O6/c14-6-10(16)12(18)13(11(17)7-15)19-8-9-4-2-1-3-5-9/h1-5,7,10-14,16-18H,6,8H2
InChIKeyRAEXDMCULJOFDK-UHFFFAOYSA-N
MW270.28 g/mol
LogP-1.15
Rot. Bonds8

About 2,4,5,6-tetrahydroxy-3-phenylmethoxyhexanal

2,4,5,6-tetrahydroxy-3-phenylmethoxyhexanal (PubChem CID 561693) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is 2,4,5,6-tetrahydroxy-3-phenylmethoxyhexanal.

Molecular Properties

Compound Name2,4,5,6-tetrahydroxy-3-phenylmethoxyhexanal
PubChem CID561693
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Name2,4,5,6-tetrahydroxy-3-phenylmethoxyhexanal
SMILESO=CC(O)C(OCc1ccccc1)C(O)C(O)CO
InChIInChI=1S/C13H18O6/c14-6-10(16)12(18)13(11(17)7-15)19-8-9-4-2-1-3-5-9/h1-5,7,10-14,16-18H,6,8H2
InChIKeyRAEXDMCULJOFDK-UHFFFAOYSA-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

(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-phenylmethoxyhexanal
CID 88598218
(2R,3R,4R,5R)-4,5,6-trihydroxy-3-[(4-methoxyphenyl)methoxy]-2-phenylmethoxyhexanal
CID 174667133
(2S,3R,4R,5S)-3,4-bis(phenylmethoxy)hexane-1,2,5,6-tetrol
CID 10893804
3,4-dihydroxy-2-phenylmethoxybutanal
CID 174530051
(2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris(phenylmethoxy)hexanal
CID 87261996
(2R,3S)-1-phenylmethoxybutane-1,2,3,4-tetrol
CID 69033542
(3R,4R,5R)-5,6-dihydroxy-3,4-bis(phenylmethoxy)hexanal
CID 87262078
(2R,3R,4S)-3-hydroxy-2-(hydroxymethyl)-4-phenylmethoxypentanedial
CID 15235480
(2S,3S,4R)-3,5-bis(phenylmethoxy)pentane-1,2,4-triol
CID 101350837
6-phenylmethoxyheptane-1,2,3,4,5-pentol
CID 174419324
(2S,3S)-3-phenylmethoxybutane-1,2,4-triol
CID 10921802
(2R,3R,4S,5R)-6-hydroxy-2,3,4,5-tetrakis(phenylmethoxy)hexanal
CID 54316923

Frequently Asked Questions

What is the IUPAC name of 2,4,5,6-tetrahydroxy-3-phenylmethoxyhexanal?
The IUPAC name of 2,4,5,6-tetrahydroxy-3-phenylmethoxyhexanal (CID 561693) is 2,4,5,6-tetrahydroxy-3-phenylmethoxyhexanal.
What is the SMILES notation for 2,4,5,6-tetrahydroxy-3-phenylmethoxyhexanal?
The canonical SMILES for 2,4,5,6-tetrahydroxy-3-phenylmethoxyhexanal is O=CC(O)C(OCc1ccccc1)C(O)C(O)CO.
What is the InChIKey of 2,4,5,6-tetrahydroxy-3-phenylmethoxyhexanal?
The InChIKey is RAEXDMCULJOFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O6/c14-6-10(16)12(18)13(11(17)7-15)19-8-9-4-2-1-3-5-9/h1-5,7,10-14,16-18H,6,8H2.
What are the key properties of 2,4,5,6-tetrahydroxy-3-phenylmethoxyhexanal?
2,4,5,6-tetrahydroxy-3-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 2,4,5,6-tetrahydroxy-3-phenylmethoxyhexanal is sourced from PubChem (CID 561693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).