(2R,3S,4S,5R)-2,4-dihydroxy-3,5,6-trimethoxyhexanoic acid

C9H18O7 — CID 25209635

IUPAC(2R,3S,4S,5R)-2,4-dihydroxy-3,5,6-trimethoxyhexanoic acid
SMILESCOC[C@@H](OC)[C@H](O)[C@H](OC)[C@@H](O)C(=O)O
InChIInChI=1S/C9H18O7/c1-14-4-5(15-2)6(10)8(16-3)7(11)9(12)13/h5-8,10-11H,4H2,1-3H3,(H,12,13)/t5-,6+,7-,8+/m1/s1
InChIKeyKLKYXVGAIOVZIR-CWKFCGSDSA-N
MW238.24 g/mol
LogP-1.53
Rot. Bonds8

About (2R,3S,4S,5R)-2,4-dihydroxy-3,5,6-trimethoxyhexanoic acid

(2R,3S,4S,5R)-2,4-dihydroxy-3,5,6-trimethoxyhexanoic acid (PubChem CID 25209635) has the molecular formula C9H18O7 and a molecular weight of 238.24 g/mol. Its IUPAC name is (2R,3S,4S,5R)-2,4-dihydroxy-3,5,6-trimethoxyhexanoic acid.

Molecular Properties

Compound Name(2R,3S,4S,5R)-2,4-dihydroxy-3,5,6-trimethoxyhexanoic acid
PubChem CID25209635
Molecular FormulaC9H18O7
Molecular Weight238.24 g/mol
Exact Mass238.11
IUPAC Name(2R,3S,4S,5R)-2,4-dihydroxy-3,5,6-trimethoxyhexanoic acid
SMILESCOC[C@@H](OC)[C@H](O)[C@H](OC)[C@@H](O)C(=O)O
InChIInChI=1S/C9H18O7/c1-14-4-5(15-2)6(10)8(16-3)7(11)9(12)13/h5-8,10-11H,4H2,1-3H3,(H,12,13)/t5-,6+,7-,8+/m1/s1
InChIKeyKLKYXVGAIOVZIR-CWKFCGSDSA-N
XLogP-1.53
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 5-1.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2,3-dihydroxy-4,5-dimethoxypentanoic acid
CID 22664319
(2R,3R,4S,5S)-1,2,4,5,6-pentamethoxyhexan-3-ol
CID 15689262
(2R,3S,4R,5R)-4-hydroxy-2,3,5,6-tetramethoxyhexanamide
CID 54343689
(2R,4R)-1,2,3,4,5-pentamethoxypentane
CID 90327969
(2R,3R,4R,5R)-2,3,5-trihydroxy-4-methoxyhexanoic acid
CID 88571219
(2S,3S,4R,5R)-5-acetamido-2,4-dihydroxy-3-methoxy-6-oxohexanoic acid
CID 91443816
(2R,4S,5R)-2,4,5,6-tetramethoxyhexanoic acid
CID 101261454
(2R,3R,4S,5R)-5,6-dimethoxyhexane-1,2,3,4-tetrol
CID 88961080
1,2,3-trimethoxy-4-methylpentane
CID 23384640
(2S,3R,4R,5R)-2-hydroxy-3,4,5-trimethoxy-6-oxohexanoic acid
CID 162952592
[(2S,3R,4R,5R)-5-hydroxy-2,3,4,6-tetramethoxyhexyl] acetate
CID 14825854
methyl 2,4,5,6,7-pentamethoxyheptanoate
CID 582206

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-2,4-dihydroxy-3,5,6-trimethoxyhexanoic acid?
The IUPAC name of (2R,3S,4S,5R)-2,4-dihydroxy-3,5,6-trimethoxyhexanoic acid (CID 25209635) is (2R,3S,4S,5R)-2,4-dihydroxy-3,5,6-trimethoxyhexanoic acid.
What is the SMILES notation for (2R,3S,4S,5R)-2,4-dihydroxy-3,5,6-trimethoxyhexanoic acid?
The canonical SMILES for (2R,3S,4S,5R)-2,4-dihydroxy-3,5,6-trimethoxyhexanoic acid is COC[C@@H](OC)[C@H](O)[C@H](OC)[C@@H](O)C(=O)O.
What is the InChIKey of (2R,3S,4S,5R)-2,4-dihydroxy-3,5,6-trimethoxyhexanoic acid?
The InChIKey is KLKYXVGAIOVZIR-CWKFCGSDSA-N. The full InChI is InChI=1S/C9H18O7/c1-14-4-5(15-2)6(10)8(16-3)7(11)9(12)13/h5-8,10-11H,4H2,1-3H3,(H,12,13)/t5-,6+,7-,8+/m1/s1.
What are the key properties of (2R,3S,4S,5R)-2,4-dihydroxy-3,5,6-trimethoxyhexanoic acid?
(2R,3S,4S,5R)-2,4-dihydroxy-3,5,6-trimethoxyhexanoic acid has a molecular weight of 238.24 g/mol, XLogP of -1.53, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-2,4-dihydroxy-3,5,6-trimethoxyhexanoic acid is sourced from PubChem (CID 25209635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).