2-[(2S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N,N-diethylacetamide

C12H23NO5 — CID 142342560

IUPAC2-[(2S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)C[C@@H]1CC(O)C(O)C(CO)O1
InChIInChI=1S/C12H23NO5/c1-3-13(4-2)11(16)6-8-5-9(15)12(17)10(7-14)18-8/h8-10,12,14-15,17H,3-7H2,1-2H3/t8-,9?,10?,12?/m0/s1
InChIKeyVTAVXAHDTXSTCX-RNDVSREKSA-N
MW261.32 g/mol
LogP-0.88
Rot. Bonds5

About 2-[(2S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N,N-diethylacetamide

2-[(2S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N,N-diethylacetamide (PubChem CID 142342560) has the molecular formula C12H23NO5 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2-[(2S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[(2S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N,N-diethylacetamide
PubChem CID142342560
Molecular FormulaC12H23NO5
Molecular Weight261.32 g/mol
Exact Mass261.16
IUPAC Name2-[(2S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)C[C@@H]1CC(O)C(O)C(CO)O1
InChIInChI=1S/C12H23NO5/c1-3-13(4-2)11(16)6-8-5-9(15)12(17)10(7-14)18-8/h8-10,12,14-15,17H,3-7H2,1-2H3/t8-,9?,10?,12?/m0/s1
InChIKeyVTAVXAHDTXSTCX-RNDVSREKSA-N
XLogP-0.88
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 5-0.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(hydroxymethyl)-6-pentyloxane-3,4-diol
CID 91192531
6-(2-hydroxyethyl)-2-(hydroxymethyl)oxane-3,4-diol
CID 123931534
(6S)-6-[(Z)-2-amino-3-(methylamino)prop-2-enyl]-2-(hydroxymethyl)oxane-3,4-diol
CID 166480152
(2R,3R,4R)-2-(hydroxymethyl)-6-(2-methylbutyl)oxane-3,4-diol;2,2,2-trifluoroacetamide
CID 178016939
(E)-4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-phenylbut-2-enoic acid
CID 53381942
2-[(2R,3S,4R)-6-(carboxymethyl)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]acetic acid
CID 175833212
(3S,4S)-2-(hydroxymethyl)-6-methyloxane-3,4-diol
CID 89372248
[(4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate
CID 44608559
(2S,3S,4S,5R)-N-ethyl-3,4-dihydroxy-5-(hydroxymethyl)-N-methyloxolane-2-carboxamide
CID 44538638
(5S,6R)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 70641511
(2R,4R,5S,6R)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 7057906
(2R,6R)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 148934060

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N,N-diethylacetamide?
The IUPAC name of 2-[(2S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N,N-diethylacetamide (CID 142342560) is 2-[(2S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[(2S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N,N-diethylacetamide?
The canonical SMILES for 2-[(2S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N,N-diethylacetamide is CCN(CC)C(=O)C[C@@H]1CC(O)C(O)C(CO)O1.
What is the InChIKey of 2-[(2S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N,N-diethylacetamide?
The InChIKey is VTAVXAHDTXSTCX-RNDVSREKSA-N. The full InChI is InChI=1S/C12H23NO5/c1-3-13(4-2)11(16)6-8-5-9(15)12(17)10(7-14)18-8/h8-10,12,14-15,17H,3-7H2,1-2H3/t8-,9?,10?,12?/m0/s1.
What are the key properties of 2-[(2S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N,N-diethylacetamide?
2-[(2S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N,N-diethylacetamide has a molecular weight of 261.32 g/mol, XLogP of -0.88, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N,N-diethylacetamide is sourced from PubChem (CID 142342560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).