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

C9H18O8 — CID 140905083

IUPAC(2S,3R,4R,5R)-2,3,4,5-tetrahydroxy-3,4,5-trimethoxyhexanal
SMILESCO[C@](O)([C@](C)(O)OC)[C@](O)(OC)[C@@H](O)C=O
InChIInChI=1S/C9H18O8/c1-7(12,15-2)9(14,17-4)8(13,16-3)6(11)5-10/h5-6,11-14H,1-4H3/t6-,7+,8+,9+/m0/s1
InChIKeyPQNNLVZOARXACK-JQCXWYLXSA-N
MW254.23 g/mol
LogP-2.43
Rot. Bonds7

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

(2S,3R,4R,5R)-2,3,4,5-tetrahydroxy-3,4,5-trimethoxyhexanal (PubChem CID 140905083) has the molecular formula C9H18O8 and a molecular weight of 254.23 g/mol. Its IUPAC name is (2S,3R,4R,5R)-2,3,4,5-tetrahydroxy-3,4,5-trimethoxyhexanal.

Molecular Properties

Compound Name(2S,3R,4R,5R)-2,3,4,5-tetrahydroxy-3,4,5-trimethoxyhexanal
PubChem CID140905083
Molecular FormulaC9H18O8
Molecular Weight254.23 g/mol
Exact Mass254.10
IUPAC Name(2S,3R,4R,5R)-2,3,4,5-tetrahydroxy-3,4,5-trimethoxyhexanal
SMILESCO[C@](O)([C@](C)(O)OC)[C@](O)(OC)[C@@H](O)C=O
InChIInChI=1S/C9H18O8/c1-7(12,15-2)9(14,17-4)8(13,16-3)6(11)5-10/h5-6,11-14H,1-4H3/t6-,7+,8+,9+/m0/s1
InChIKeyPQNNLVZOARXACK-JQCXWYLXSA-N
XLogP-2.43
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.23
LogP ≤ 5-2.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

2,3,4,5-tetrahydroxy-3,4,5-trimethoxyhexanal
CID 146657328
2,3-dihydroxy-3-methylbutanal
CID 71391745
[(2R,3R,4R)-1,2,3,4-tetrahydroxy-3-methoxy-5-oxopentan-2-yl] acetate
CID 21054043
1,1,2,3-tetramethoxybutane-1,2,3-triol
CID 141184613
3-ethoxy-2,3,4,5-tetrahydroxy-2,4-dimethoxyhexanal
CID 174981520
(2R,3R,4S,5S)-4-amino-2,3,5-trihydroxy-3-methylhexanal
CID 141485271
3-hydroxy-3-methoxy-2,2-dimethylpropanal
CID 123817001
2-hydroxy-2-[(2-methylpropan-2-yl)oxy]acetaldehyde
CID 87848931
N-(1,1-dimethoxyethyl)-N-methylformamide
CID 88676160
3,3-dihydroxy-2,2-dimethylpropanal
CID 87114875
(3R)-3-amino-2,3,4,5-tetrahydroxypentanal
CID 175181996
trimethoxymethanol
CID 22386239

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R)-2,3,4,5-tetrahydroxy-3,4,5-trimethoxyhexanal?
The IUPAC name of (2S,3R,4R,5R)-2,3,4,5-tetrahydroxy-3,4,5-trimethoxyhexanal (CID 140905083) is (2S,3R,4R,5R)-2,3,4,5-tetrahydroxy-3,4,5-trimethoxyhexanal.
What is the SMILES notation for (2S,3R,4R,5R)-2,3,4,5-tetrahydroxy-3,4,5-trimethoxyhexanal?
The canonical SMILES for (2S,3R,4R,5R)-2,3,4,5-tetrahydroxy-3,4,5-trimethoxyhexanal is CO[C@](O)([C@](C)(O)OC)[C@](O)(OC)[C@@H](O)C=O.
What is the InChIKey of (2S,3R,4R,5R)-2,3,4,5-tetrahydroxy-3,4,5-trimethoxyhexanal?
The InChIKey is PQNNLVZOARXACK-JQCXWYLXSA-N. The full InChI is InChI=1S/C9H18O8/c1-7(12,15-2)9(14,17-4)8(13,16-3)6(11)5-10/h5-6,11-14H,1-4H3/t6-,7+,8+,9+/m0/s1.
What are the key properties of (2S,3R,4R,5R)-2,3,4,5-tetrahydroxy-3,4,5-trimethoxyhexanal?
(2S,3R,4R,5R)-2,3,4,5-tetrahydroxy-3,4,5-trimethoxyhexanal has a molecular weight of 254.23 g/mol, XLogP of -2.43, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R)-2,3,4,5-tetrahydroxy-3,4,5-trimethoxyhexanal is sourced from PubChem (CID 140905083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).