(2R,3R,4R)-2,4,6-trihydroxy-3-methoxyhexanal

C7H14O5 — CID 131850529

IUPAC(2R,3R,4R)-2,4,6-trihydroxy-3-methoxyhexanal
SMILESCO[C@H]([C@H](O)CCO)[C@@H](O)C=O
InChIInChI=1S/C7H14O5/c1-12-7(6(11)4-9)5(10)2-3-8/h4-8,10-11H,2-3H2,1H3/t5-,6+,7-/m1/s1
InChIKeyAPICMTRRSXWDBR-DSYKOEDSSA-N
MW178.18 g/mol
LogP-1.70
Rot. Bonds6

About (2R,3R,4R)-2,4,6-trihydroxy-3-methoxyhexanal

(2R,3R,4R)-2,4,6-trihydroxy-3-methoxyhexanal (PubChem CID 131850529) has the molecular formula C7H14O5 and a molecular weight of 178.18 g/mol. Its IUPAC name is (2R,3R,4R)-2,4,6-trihydroxy-3-methoxyhexanal.

Molecular Properties

Compound Name(2R,3R,4R)-2,4,6-trihydroxy-3-methoxyhexanal
PubChem CID131850529
Molecular FormulaC7H14O5
Molecular Weight178.18 g/mol
Exact Mass178.08
IUPAC Name(2R,3R,4R)-2,4,6-trihydroxy-3-methoxyhexanal
SMILESCO[C@H]([C@H](O)CCO)[C@@H](O)C=O
InChIInChI=1S/C7H14O5/c1-12-7(6(11)4-9)5(10)2-3-8/h4-8,10-11H,2-3H2,1H3/t5-,6+,7-/m1/s1
InChIKeyAPICMTRRSXWDBR-DSYKOEDSSA-N
XLogP-1.70
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.18
LogP ≤ 5-1.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4R)-2,4,5-trihydroxy-3-methoxypentanal
CID 21126151
(2R,3R,4S,5S)-2,4,6-trihydroxy-3-methoxy-5-sulfanylhexanal
CID 87370458
2,4,6-trihydroxy-3-methylhexanal
CID 118501629
2,5-dihydroxy-3,4,6-trimethoxyhexanal
CID 18533991
(2S,3R,4S,5R)-2,3,4,5,7-pentahydroxyheptanal
CID 87503461
2,4,5,6-tetrahydroxy-3-methoxyheptanal
CID 175587172
5,6-dimethoxyheptane-1,3,4-triol
CID 123325898
(2R,3S,4R,5R)-2,4,5,6-tetrahydroxy-3-propan-2-yloxyhexanal
CID 135149067
3,5,6-trihydroxy-2,4-dimethoxyhexanal
CID 14259031
(2R,3S,4R,5R)-2,4,5,6-tetrahydroxy-3-[(2-methylpropan-2-yl)oxy]hexanal
CID 118394063
(2,4,5,6-tetrahydroxy-1-oxohexan-3-yl) methanesulfonate
CID 146158842
(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
CID 139557023

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-2,4,6-trihydroxy-3-methoxyhexanal?
The IUPAC name of (2R,3R,4R)-2,4,6-trihydroxy-3-methoxyhexanal (CID 131850529) is (2R,3R,4R)-2,4,6-trihydroxy-3-methoxyhexanal.
What is the SMILES notation for (2R,3R,4R)-2,4,6-trihydroxy-3-methoxyhexanal?
The canonical SMILES for (2R,3R,4R)-2,4,6-trihydroxy-3-methoxyhexanal is CO[C@H]([C@H](O)CCO)[C@@H](O)C=O.
What is the InChIKey of (2R,3R,4R)-2,4,6-trihydroxy-3-methoxyhexanal?
The InChIKey is APICMTRRSXWDBR-DSYKOEDSSA-N. The full InChI is InChI=1S/C7H14O5/c1-12-7(6(11)4-9)5(10)2-3-8/h4-8,10-11H,2-3H2,1H3/t5-,6+,7-/m1/s1.
What are the key properties of (2R,3R,4R)-2,4,6-trihydroxy-3-methoxyhexanal?
(2R,3R,4R)-2,4,6-trihydroxy-3-methoxyhexanal has a molecular weight of 178.18 g/mol, XLogP of -1.70, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-2,4,6-trihydroxy-3-methoxyhexanal is sourced from PubChem (CID 131850529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).