(2S,4R,5R)-2-amino-1,5-dihydroxy-4,6-dimethoxyhexan-3-one

C8H17NO5 — CID 54235529

IUPAC(2S,4R,5R)-2-amino-1,5-dihydroxy-4,6-dimethoxyhexan-3-one
SMILESCOC[C@@H](O)[C@@H](OC)C(=O)[C@@H](N)CO
InChIInChI=1S/C8H17NO5/c1-13-4-6(11)8(14-2)7(12)5(9)3-10/h5-6,8,10-11H,3-4,9H2,1-2H3/t5-,6+,8+/m0/s1
InChIKeyQMHNKCCWTWBOSS-SHYZEUOFSA-N
MW207.23 g/mol
LogP-2.10
Rot. Bonds7

About (2S,4R,5R)-2-amino-1,5-dihydroxy-4,6-dimethoxyhexan-3-one

(2S,4R,5R)-2-amino-1,5-dihydroxy-4,6-dimethoxyhexan-3-one (PubChem CID 54235529) has the molecular formula C8H17NO5 and a molecular weight of 207.23 g/mol. Its IUPAC name is (2S,4R,5R)-2-amino-1,5-dihydroxy-4,6-dimethoxyhexan-3-one.

Molecular Properties

Compound Name(2S,4R,5R)-2-amino-1,5-dihydroxy-4,6-dimethoxyhexan-3-one
PubChem CID54235529
Molecular FormulaC8H17NO5
Molecular Weight207.23 g/mol
Exact Mass207.11
IUPAC Name(2S,4R,5R)-2-amino-1,5-dihydroxy-4,6-dimethoxyhexan-3-one
SMILESCOC[C@@H](O)[C@@H](OC)C(=O)[C@@H](N)CO
InChIInChI=1S/C8H17NO5/c1-13-4-6(11)8(14-2)7(12)5(9)3-10/h5-6,8,10-11H,3-4,9H2,1-2H3/t5-,6+,8+/m0/s1
InChIKeyQMHNKCCWTWBOSS-SHYZEUOFSA-N
XLogP-2.10
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 5-2.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1,1-diamino-3-methoxypropan-2-ol
CID 126732231
(2R,4R,5S)-5-amino-2,4,6-trihydroxy-1-methoxyhexan-3-one
CID 54374822
methyl (2S)-2-amino-3-hydroxypropanoate
CID 2723731
acetic acid;3-methoxypropane-1,2-diol
CID 71422269
methyl (2S)-2-amino-3-methoxypropanoate
CID 11182627
(2R,3R,4R,5R)-6-methoxyhexane-1,2,3,4,5-pentol
CID 18653298
methyl 2-amino-3-hydroxypropanoate;hydrochloride
CID 517373
(2S)-2-amino-N-tert-butyl-3-methoxypropanamide
CID 164800240
2-amino-3-hydroxy-N-(2-methoxyethyl)propanamide
CID 59658304
[(2S,3R,4R,5R)-5-hydroxy-2,3,4,6-tetramethoxyhexyl] acetate
CID 14825854
2-amino-1-hydroxy-6-methoxyhexan-3-one;methane
CID 162214807
3,4-dihydroxy-5-methoxypentan-2-one
CID 126497812

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R)-2-amino-1,5-dihydroxy-4,6-dimethoxyhexan-3-one?
The IUPAC name of (2S,4R,5R)-2-amino-1,5-dihydroxy-4,6-dimethoxyhexan-3-one (CID 54235529) is (2S,4R,5R)-2-amino-1,5-dihydroxy-4,6-dimethoxyhexan-3-one.
What is the SMILES notation for (2S,4R,5R)-2-amino-1,5-dihydroxy-4,6-dimethoxyhexan-3-one?
The canonical SMILES for (2S,4R,5R)-2-amino-1,5-dihydroxy-4,6-dimethoxyhexan-3-one is COC[C@@H](O)[C@@H](OC)C(=O)[C@@H](N)CO.
What is the InChIKey of (2S,4R,5R)-2-amino-1,5-dihydroxy-4,6-dimethoxyhexan-3-one?
The InChIKey is QMHNKCCWTWBOSS-SHYZEUOFSA-N. The full InChI is InChI=1S/C8H17NO5/c1-13-4-6(11)8(14-2)7(12)5(9)3-10/h5-6,8,10-11H,3-4,9H2,1-2H3/t5-,6+,8+/m0/s1.
What are the key properties of (2S,4R,5R)-2-amino-1,5-dihydroxy-4,6-dimethoxyhexan-3-one?
(2S,4R,5R)-2-amino-1,5-dihydroxy-4,6-dimethoxyhexan-3-one has a molecular weight of 207.23 g/mol, XLogP of -2.10, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5R)-2-amino-1,5-dihydroxy-4,6-dimethoxyhexan-3-one is sourced from PubChem (CID 54235529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).