propan-2-yl 2-(6-ethyl-2,4,5-trihydroxyoxan-3-yl)acetate;propan-2-yl 2-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetate

C23H42O13 — CID 167676397

IUPACpropan-2-yl 2-(6-ethyl-2,4,5-trihydroxyoxan-3-yl)acetate;propan-2-yl 2-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetate
SMILESCC(C)OC(=O)C[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O.CCC1OC(O)C(CC(=O)OC(C)C)C(O)C1O
InChIInChI=1S/C12H22O6.C11H20O7/c1-4-8-11(15)10(14)7(12(16)18-8)5-9(13)17-6(2)3;1-5(2)17-8(13)3-6-9(14)10(15)7(4-12)18-11(6)16/h6-8,10-12,14-16H,4-5H2,1-3H3;5-7,9-12,14-16H,3-4H2,1-2H3/t;6-,7-,9-,10-,11?/m.1/s1
InChIKeyUWMVXLUWXVXKCE-JXTAKKKJSA-N
MW526.58 g/mol
LogP-1.83
Rot. Bonds8

About propan-2-yl 2-(6-ethyl-2,4,5-trihydroxyoxan-3-yl)acetate;propan-2-yl 2-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetate

propan-2-yl 2-(6-ethyl-2,4,5-trihydroxyoxan-3-yl)acetate;propan-2-yl 2-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetate (PubChem CID 167676397) has the molecular formula C23H42O13 and a molecular weight of 526.58 g/mol. Its IUPAC name is propan-2-yl 2-(6-ethyl-2,4,5-trihydroxyoxan-3-yl)acetate;propan-2-yl 2-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-(6-ethyl-2,4,5-trihydroxyoxan-3-yl)acetate;propan-2-yl 2-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetate
PubChem CID167676397
Molecular FormulaC23H42O13
Molecular Weight526.58 g/mol
Exact Mass526.26
IUPAC Namepropan-2-yl 2-(6-ethyl-2,4,5-trihydroxyoxan-3-yl)acetate;propan-2-yl 2-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetate
SMILESCC(C)OC(=O)C[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O.CCC1OC(O)C(CC(=O)OC(C)C)C(O)C1O
InChIInChI=1S/C12H22O6.C11H20O7/c1-4-8-11(15)10(14)7(12(16)18-8)5-9(13)17-6(2)3;1-5(2)17-8(13)3-6-9(14)10(15)7(4-12)18-11(6)16/h6-8,10-12,14-16H,4-5H2,1-3H3;5-7,9-12,14-16H,3-4H2,1-2H3/t;6-,7-,9-,10-,11?/m.1/s1
InChIKeyUWMVXLUWXVXKCE-JXTAKKKJSA-N
XLogP-1.83
TPSA212.67 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500526.58
LogP ≤ 5-1.83
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Analyze propan-2-yl 2-(6-ethyl-2,4,5-trihydroxyoxan-3-yl)acetate;propan-2-yl 2-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetate with MolForge

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Related Compounds

propan-2-yl 2-[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetate
CID 160559346
(2S,3S,5R)-2-ethyl-5-(hydroxymethyl)oxolane-3,4-diol
CID 59615653
(2R,3S,4R,5S,6R)-2-ethyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 131178866
(2R,4R,5R)-2-ethyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 89053522
(2R,5R)-2-ethyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 89021671
(3R,4S,5R)-5-ethyloxolane-2,3,4-triol
CID 59169178
(2R,6S)-6-ethyloxane-2,3,4,5-tetrol
CID 138718011
(2R,5S)-6-ethyloxane-2,3,4,5-tetrol
CID 163614233
(2S,3R,4S,5S,6R)-6-ethyloxane-2,3,4,5-tetrol
CID 58340219
(6R)-6-ethyloxane-2,3,4,5-tetrol
CID 59974126
ethanol;(2S,3S,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 167433871
[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl 2-methylpropanoate
CID 44538748

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(6-ethyl-2,4,5-trihydroxyoxan-3-yl)acetate;propan-2-yl 2-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetate?
The IUPAC name of propan-2-yl 2-(6-ethyl-2,4,5-trihydroxyoxan-3-yl)acetate;propan-2-yl 2-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetate (CID 167676397) is propan-2-yl 2-(6-ethyl-2,4,5-trihydroxyoxan-3-yl)acetate;propan-2-yl 2-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetate.
What is the SMILES notation for propan-2-yl 2-(6-ethyl-2,4,5-trihydroxyoxan-3-yl)acetate;propan-2-yl 2-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetate?
The canonical SMILES for propan-2-yl 2-(6-ethyl-2,4,5-trihydroxyoxan-3-yl)acetate;propan-2-yl 2-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetate is CC(C)OC(=O)C[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O.CCC1OC(O)C(CC(=O)OC(C)C)C(O)C1O.
What is the InChIKey of propan-2-yl 2-(6-ethyl-2,4,5-trihydroxyoxan-3-yl)acetate;propan-2-yl 2-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetate?
The InChIKey is UWMVXLUWXVXKCE-JXTAKKKJSA-N. The full InChI is InChI=1S/C12H22O6.C11H20O7/c1-4-8-11(15)10(14)7(12(16)18-8)5-9(13)17-6(2)3;1-5(2)17-8(13)3-6-9(14)10(15)7(4-12)18-11(6)16/h6-8,10-12,14-16H,4-5H2,1-3H3;5-7,9-12,14-16H,3-4H2,1-2H3/t;6-,7-,9-,10-,11?/m.1/s1.
What are the key properties of propan-2-yl 2-(6-ethyl-2,4,5-trihydroxyoxan-3-yl)acetate;propan-2-yl 2-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetate?
propan-2-yl 2-(6-ethyl-2,4,5-trihydroxyoxan-3-yl)acetate;propan-2-yl 2-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetate has a molecular weight of 526.58 g/mol, XLogP of -1.83, 8 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(6-ethyl-2,4,5-trihydroxyoxan-3-yl)acetate;propan-2-yl 2-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetate is sourced from PubChem (CID 167676397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).