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

C13H18O6 — CID 140545163

IUPAC(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-5-phenylmethoxyhexanal
SMILESC[C@@](O)(OCc1ccccc1)[C@@H](O)[C@@H](O)[C@H](O)C=O
InChIInChI=1S/C13H18O6/c1-13(18,12(17)11(16)10(15)7-14)19-8-9-5-3-2-4-6-9/h2-7,10-12,15-18H,8H2,1H3/t10-,11+,12+,13-/m1/s1
InChIKeyUFCRPZGNYGRQCJ-MROQNXINSA-N
MW270.28 g/mol
LogP-0.81
Rot. Bonds7

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

(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-5-phenylmethoxyhexanal (PubChem CID 140545163) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-5-phenylmethoxyhexanal.

Molecular Properties

Compound Name(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-5-phenylmethoxyhexanal
PubChem CID140545163
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Name(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-5-phenylmethoxyhexanal
SMILESC[C@@](O)(OCc1ccccc1)[C@@H](O)[C@@H](O)[C@H](O)C=O
InChIInChI=1S/C13H18O6/c1-13(18,12(17)11(16)10(15)7-14)19-8-9-5-3-2-4-6-9/h2-7,10-12,15-18H,8H2,1H3/t10-,11+,12+,13-/m1/s1
InChIKeyUFCRPZGNYGRQCJ-MROQNXINSA-N
XLogP-0.81
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 5-0.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,3-dimethyl-3-phenylmethoxybutan-2-ol
CID 14223230
benzyl (2S,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxohexanoate
CID 140997217
(4R)-3-hydroxy-2,2-dimethyl-4-phenylmethoxypentanal
CID 135040857
(3R)-4-hydroxy-3-methyl-3-phenylmethoxybutanal
CID 71388640
3-methoxy-2-methyl-2-phenylmethoxypentanal
CID 161465462
1-fluoro-3-methyl-3-phenylmethoxybutan-2-ol
CID 14003290
2-phenylmethoxy-2-propan-2-ylpropanedioic acid
CID 21275279
2,4,5,6-tetrahydroxy-3-phenylmethoxyhexanal
CID 561693
(E,4R,5S)-5,6-dimethyl-6-phenylmethoxyhept-2-en-4-ol
CID 10014921
4-hydroxy-2-phenylmethoxypentanal
CID 150721664
(E,4S)-4-hydroxy-2,2,8-trimethyl-8-phenylmethoxynon-6-en-3-one
CID 155691972
(2S)-2,3,3-trimethyl-2-phenylmethoxybutanoic acid
CID 14683672

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-5-phenylmethoxyhexanal?
The IUPAC name of (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-5-phenylmethoxyhexanal (CID 140545163) is (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-5-phenylmethoxyhexanal.
What is the SMILES notation for (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-5-phenylmethoxyhexanal?
The canonical SMILES for (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-5-phenylmethoxyhexanal is C[C@@](O)(OCc1ccccc1)[C@@H](O)[C@@H](O)[C@H](O)C=O.
What is the InChIKey of (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-5-phenylmethoxyhexanal?
The InChIKey is UFCRPZGNYGRQCJ-MROQNXINSA-N. The full InChI is InChI=1S/C13H18O6/c1-13(18,12(17)11(16)10(15)7-14)19-8-9-5-3-2-4-6-9/h2-7,10-12,15-18H,8H2,1H3/t10-,11+,12+,13-/m1/s1.
What are the key properties of (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-5-phenylmethoxyhexanal?
(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-5-phenylmethoxyhexanal has a molecular weight of 270.28 g/mol, XLogP of -0.81, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-5-phenylmethoxyhexanal is sourced from PubChem (CID 140545163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).