[(2R,3S,4S,5R,6R)-6-ethoxy-3,4,5-trihydroxyoxan-2-yl]methyl butanoate

C12H22O7 — CID 102355620

IUPAC[(2R,3S,4S,5R,6R)-6-ethoxy-3,4,5-trihydroxyoxan-2-yl]methyl butanoate
SMILESCCCC(=O)OC[C@H]1O[C@@H](OCC)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H22O7/c1-3-5-8(13)18-6-7-9(14)10(15)11(16)12(19-7)17-4-2/h7,9-12,14-16H,3-6H2,1-2H3/t7-,9-,10+,11-,12-/m1/s1
InChIKeyUBMNPVRWCCSYJH-DVYMNCLGSA-N
MW278.30 g/mol
LogP-0.83
Rot. Bonds6

About [(2R,3S,4S,5R,6R)-6-ethoxy-3,4,5-trihydroxyoxan-2-yl]methyl butanoate

[(2R,3S,4S,5R,6R)-6-ethoxy-3,4,5-trihydroxyoxan-2-yl]methyl butanoate (PubChem CID 102355620) has the molecular formula C12H22O7 and a molecular weight of 278.30 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-6-ethoxy-3,4,5-trihydroxyoxan-2-yl]methyl butanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-6-ethoxy-3,4,5-trihydroxyoxan-2-yl]methyl butanoate
PubChem CID102355620
Molecular FormulaC12H22O7
Molecular Weight278.30 g/mol
Exact Mass278.14
IUPAC Name[(2R,3S,4S,5R,6R)-6-ethoxy-3,4,5-trihydroxyoxan-2-yl]methyl butanoate
SMILESCCCC(=O)OC[C@H]1O[C@@H](OCC)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H22O7/c1-3-5-8(13)18-6-7-9(14)10(15)11(16)12(19-7)17-4-2/h7,9-12,14-16H,3-6H2,1-2H3/t7-,9-,10+,11-,12-/m1/s1
InChIKeyUBMNPVRWCCSYJH-DVYMNCLGSA-N
XLogP-0.83
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 5-0.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R,3S,4S,5R)-6-ethoxy-3,4,5-trihydroxyoxan-2-yl]methyl nonanoate
CID 18650128
[(2R,3S,4S,5R,6R)-5-butanoyloxy-6-ethoxy-3,4-dihydroxyoxan-2-yl]methyl butanoate
CID 102355622
[(2R,3S,4S,5R)-6-ethoxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 15742207
[(2R,3S,4S,5R)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]methyl nonanoate
CID 18650121
[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-propoxyoxan-2-yl]methyl 12-deuteriododecanoate
CID 139759061
[(3R,4S,6S)-3,4,5-trihydroxy-6-[(2S,4S,5R)-3,4,5-trihydroxy-6-(propanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl propanoate
CID 58422930
[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl octadecanoate
CID 11070574
[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl heptanoate
CID 101017010
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] butanoate
CID 163064487
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl decanoate
CID 10860995
trimethyl-[3-[3,4,5-trihydroxy-6-(tetradecanoyloxymethyl)oxan-2-yl]oxypropyl]azanium
CID 175686072
3-[(3S,4S,5S,6S)-6-(hexacosanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxypropyl-trimethylazanium
CID 71716025

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-6-ethoxy-3,4,5-trihydroxyoxan-2-yl]methyl butanoate?
The IUPAC name of [(2R,3S,4S,5R,6R)-6-ethoxy-3,4,5-trihydroxyoxan-2-yl]methyl butanoate (CID 102355620) is [(2R,3S,4S,5R,6R)-6-ethoxy-3,4,5-trihydroxyoxan-2-yl]methyl butanoate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-6-ethoxy-3,4,5-trihydroxyoxan-2-yl]methyl butanoate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-6-ethoxy-3,4,5-trihydroxyoxan-2-yl]methyl butanoate is CCCC(=O)OC[C@H]1O[C@@H](OCC)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,5R,6R)-6-ethoxy-3,4,5-trihydroxyoxan-2-yl]methyl butanoate?
The InChIKey is UBMNPVRWCCSYJH-DVYMNCLGSA-N. The full InChI is InChI=1S/C12H22O7/c1-3-5-8(13)18-6-7-9(14)10(15)11(16)12(19-7)17-4-2/h7,9-12,14-16H,3-6H2,1-2H3/t7-,9-,10+,11-,12-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-6-ethoxy-3,4,5-trihydroxyoxan-2-yl]methyl butanoate?
[(2R,3S,4S,5R,6R)-6-ethoxy-3,4,5-trihydroxyoxan-2-yl]methyl butanoate has a molecular weight of 278.30 g/mol, XLogP of -0.83, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-6-ethoxy-3,4,5-trihydroxyoxan-2-yl]methyl butanoate is sourced from PubChem (CID 102355620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).