[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl (2S)-2-acetamidopropanoate

C12H21NO8 — CID 101135670

IUPAC[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl (2S)-2-acetamidopropanoate
SMILESCO[C@H]1O[C@H](COC(=O)[C@H](C)NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H21NO8/c1-5(13-6(2)14)11(18)20-4-7-8(15)9(16)10(17)12(19-3)21-7/h5,7-10,12,15-17H,4H2,1-3H3,(H,13,14)/t5-,7+,8+,9-,10-,12-/m0/s1
InChIKeyCBFNDAYHHUVIRN-WJXLBQDMSA-N
MW307.30 g/mol
LogP-2.49
Rot. Bonds5

About [(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl (2S)-2-acetamidopropanoate

[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl (2S)-2-acetamidopropanoate (PubChem CID 101135670) has the molecular formula C12H21NO8 and a molecular weight of 307.30 g/mol. Its IUPAC name is [(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl (2S)-2-acetamidopropanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl (2S)-2-acetamidopropanoate
PubChem CID101135670
Molecular FormulaC12H21NO8
Molecular Weight307.30 g/mol
Exact Mass307.13
IUPAC Name[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl (2S)-2-acetamidopropanoate
SMILESCO[C@H]1O[C@H](COC(=O)[C@H](C)NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H21NO8/c1-5(13-6(2)14)11(18)20-4-7-8(15)9(16)10(17)12(19-3)21-7/h5,7-10,12,15-17H,4H2,1-3H3,(H,13,14)/t5-,7+,8+,9-,10-,12-/m0/s1
InChIKeyCBFNDAYHHUVIRN-WJXLBQDMSA-N
XLogP-2.49
TPSA134.55 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 5-2.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl (2S)-2-acetamidopropanoate with MolForge

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Related Compounds

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl (2S)-2-acetamidopropanoate
CID 101135667
[(3S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 70987499
[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 54180904
(2R)-2-methoxy-6-(methoxymethyl)oxane-3,4,5-triol
CID 58069229
2-ethyl-6-methoxyoxane-3,4,5-triol
CID 21334747
(3R,4R,6R)-2-ethyl-6-methoxyoxane-3,4,5-triol
CID 58503038
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl (3R)-3,4-dihydroxy-2-methylidenebutanoate
CID 45104145
methyl [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl carbonate
CID 10331746
methyl [(2R,3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl carbonate
CID 10399290
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl phosphate
CID 90659314
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl (2S,3S)-3-hydroxy-2-[(2R)-tetradecan-2-yl]octadecanoate
CID 129460770
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl N-heptylcarbamate
CID 98140406

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl (2S)-2-acetamidopropanoate?
The IUPAC name of [(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl (2S)-2-acetamidopropanoate (CID 101135670) is [(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl (2S)-2-acetamidopropanoate.
What is the SMILES notation for [(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl (2S)-2-acetamidopropanoate?
The canonical SMILES for [(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl (2S)-2-acetamidopropanoate is CO[C@H]1O[C@H](COC(=O)[C@H](C)NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl (2S)-2-acetamidopropanoate?
The InChIKey is CBFNDAYHHUVIRN-WJXLBQDMSA-N. The full InChI is InChI=1S/C12H21NO8/c1-5(13-6(2)14)11(18)20-4-7-8(15)9(16)10(17)12(19-3)21-7/h5,7-10,12,15-17H,4H2,1-3H3,(H,13,14)/t5-,7+,8+,9-,10-,12-/m0/s1.
What are the key properties of [(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl (2S)-2-acetamidopropanoate?
[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl (2S)-2-acetamidopropanoate has a molecular weight of 307.30 g/mol, XLogP of -2.49, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl (2S)-2-acetamidopropanoate is sourced from PubChem (CID 101135670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).