methyl 2-[(2S,3R,4R,5R,6S)-2-acetyl-3,4,5-trihydroxy-6-methyloxan-2-yl]acetate

C11H18O7 — CID 23631143

IUPACmethyl 2-[(2S,3R,4R,5R,6S)-2-acetyl-3,4,5-trihydroxy-6-methyloxan-2-yl]acetate
SMILESCOC(=O)C[C@]1(C(C)=O)O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C11H18O7/c1-5-8(14)9(15)10(16)11(18-5,6(2)12)4-7(13)17-3/h5,8-10,14-16H,4H2,1-3H3/t5-,8-,9+,10+,11+/m0/s1
InChIKeyOEGYLNXYSNWKDD-CGUGROSYSA-N
MW262.26 g/mol
LogP-1.62
Rot. Bonds3

About methyl 2-[(2S,3R,4R,5R,6S)-2-acetyl-3,4,5-trihydroxy-6-methyloxan-2-yl]acetate

methyl 2-[(2S,3R,4R,5R,6S)-2-acetyl-3,4,5-trihydroxy-6-methyloxan-2-yl]acetate (PubChem CID 23631143) has the molecular formula C11H18O7 and a molecular weight of 262.26 g/mol. Its IUPAC name is methyl 2-[(2S,3R,4R,5R,6S)-2-acetyl-3,4,5-trihydroxy-6-methyloxan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,3R,4R,5R,6S)-2-acetyl-3,4,5-trihydroxy-6-methyloxan-2-yl]acetate
PubChem CID23631143
Molecular FormulaC11H18O7
Molecular Weight262.26 g/mol
Exact Mass262.11
IUPAC Namemethyl 2-[(2S,3R,4R,5R,6S)-2-acetyl-3,4,5-trihydroxy-6-methyloxan-2-yl]acetate
SMILESCOC(=O)C[C@]1(C(C)=O)O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C11H18O7/c1-5-8(14)9(15)10(16)11(18-5,6(2)12)4-7(13)17-3/h5,8-10,14-16H,4H2,1-3H3/t5-,8-,9+,10+,11+/m0/s1
InChIKeyOEGYLNXYSNWKDD-CGUGROSYSA-N
XLogP-1.62
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 5-1.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(2S,3R,4R,5R,6S)-2-acetyl-3,4,5-trihydroxy-6-methyloxan-2-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

(-)-Erythronolide B
CID 441113
(2S,4S,5R,6R)-5-acetyl-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 25162920
Botcinin H
CID 11529345
3,6-bis(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]-1,4-dioxane-2,5-dione
CID 129628330
2-(3,4-Dihydroxy-5-oxo-2,5-dihydrofuran-2-yl)-2-hydroxyethyl 5-cyclohexylpentanoate
CID 91895601
(2R)-4-[(3R,4S,5R,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl]oxy-2-hydroxy-2-methyl-4-oxobutanoic acid
CID 10349892
(2S)-4-[(3R,4S,5R,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl]oxy-2-hydroxy-2-methyl-4-oxobutanoic acid
CID 44288167
Xylariolide B
CID 46832766
6-Deoxy-8,17-dihydroxyerythronolide B
CID 139588485
methyl (3S,5S)-5-hydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoate
CID 162954139
Scleroketide B
CID 170990578
Erythronolide A
CID 3082261

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,3R,4R,5R,6S)-2-acetyl-3,4,5-trihydroxy-6-methyloxan-2-yl]acetate?
The IUPAC name of methyl 2-[(2S,3R,4R,5R,6S)-2-acetyl-3,4,5-trihydroxy-6-methyloxan-2-yl]acetate (CID 23631143) is methyl 2-[(2S,3R,4R,5R,6S)-2-acetyl-3,4,5-trihydroxy-6-methyloxan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,3R,4R,5R,6S)-2-acetyl-3,4,5-trihydroxy-6-methyloxan-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S,3R,4R,5R,6S)-2-acetyl-3,4,5-trihydroxy-6-methyloxan-2-yl]acetate is COC(=O)C[C@]1(C(C)=O)O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of methyl 2-[(2S,3R,4R,5R,6S)-2-acetyl-3,4,5-trihydroxy-6-methyloxan-2-yl]acetate?
The InChIKey is OEGYLNXYSNWKDD-CGUGROSYSA-N. The full InChI is InChI=1S/C11H18O7/c1-5-8(14)9(15)10(16)11(18-5,6(2)12)4-7(13)17-3/h5,8-10,14-16H,4H2,1-3H3/t5-,8-,9+,10+,11+/m0/s1.
What are the key properties of methyl 2-[(2S,3R,4R,5R,6S)-2-acetyl-3,4,5-trihydroxy-6-methyloxan-2-yl]acetate?
methyl 2-[(2S,3R,4R,5R,6S)-2-acetyl-3,4,5-trihydroxy-6-methyloxan-2-yl]acetate has a molecular weight of 262.26 g/mol, XLogP of -1.62, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,3R,4R,5R,6S)-2-acetyl-3,4,5-trihydroxy-6-methyloxan-2-yl]acetate is sourced from PubChem (CID 23631143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).