[(3R,6S)-5-butanoyloxy-6-methyloxan-3-yl] butanoate

C14H24O5 — CID 153373201

IUPAC[(3R,6S)-5-butanoyloxy-6-methyloxan-3-yl] butanoate
SMILESCCCC(=O)OC1C[C@@H](OC(=O)CCC)CO[C@H]1C
InChIInChI=1S/C14H24O5/c1-4-6-13(15)18-11-8-12(10(3)17-9-11)19-14(16)7-5-2/h10-12H,4-9H2,1-3H3/t10-,11+,12?/m0/s1
InChIKeyHBOVKUHTYPHTSS-WIKAKEFZSA-N
MW272.34 g/mol
LogP2.22
Rot. Bonds6

About [(3R,6S)-5-butanoyloxy-6-methyloxan-3-yl] butanoate

[(3R,6S)-5-butanoyloxy-6-methyloxan-3-yl] butanoate (PubChem CID 153373201) has the molecular formula C14H24O5 and a molecular weight of 272.34 g/mol. Its IUPAC name is [(3R,6S)-5-butanoyloxy-6-methyloxan-3-yl] butanoate.

Molecular Properties

Compound Name[(3R,6S)-5-butanoyloxy-6-methyloxan-3-yl] butanoate
PubChem CID153373201
Molecular FormulaC14H24O5
Molecular Weight272.34 g/mol
Exact Mass272.16
IUPAC Name[(3R,6S)-5-butanoyloxy-6-methyloxan-3-yl] butanoate
SMILESCCCC(=O)OC1C[C@@H](OC(=O)CCC)CO[C@H]1C
InChIInChI=1S/C14H24O5/c1-4-6-13(15)18-11-8-12(10(3)17-9-11)19-14(16)7-5-2/h10-12H,4-9H2,1-3H3/t10-,11+,12?/m0/s1
InChIKeyHBOVKUHTYPHTSS-WIKAKEFZSA-N
XLogP2.22
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R,5R,6S)-5-acetyloxy-6-methyloxan-3-yl] acetate
CID 153365049
oxathiolan-4-yl butanoate
CID 139556489
(3-butanoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) pentanoate
CID 77273169
[(3R,6R)-3-pentoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] heptanoate
CID 143843117
[(1S,2R)-2-methylcyclohexyl] butanoate
CID 91695904
copper;cyclohexyl butanoate
CID 67654151
(4-docosanoyloxyoxolan-3-yl) docosanoate
CID 22892352
oxetan-3-yl pentanoate
CID 54206985
magnesium;cyclohexyl butanoate;hydride
CID 174620917
potassium;cyclohexyl butanoate;hydride
CID 174359508
strontium;cyclohexyl butanoate;hydride
CID 173148532
oxan-2-yl butanoate
CID 14932559

Frequently Asked Questions

What is the IUPAC name of [(3R,6S)-5-butanoyloxy-6-methyloxan-3-yl] butanoate?
The IUPAC name of [(3R,6S)-5-butanoyloxy-6-methyloxan-3-yl] butanoate (CID 153373201) is [(3R,6S)-5-butanoyloxy-6-methyloxan-3-yl] butanoate.
What is the SMILES notation for [(3R,6S)-5-butanoyloxy-6-methyloxan-3-yl] butanoate?
The canonical SMILES for [(3R,6S)-5-butanoyloxy-6-methyloxan-3-yl] butanoate is CCCC(=O)OC1C[C@@H](OC(=O)CCC)CO[C@H]1C.
What is the InChIKey of [(3R,6S)-5-butanoyloxy-6-methyloxan-3-yl] butanoate?
The InChIKey is HBOVKUHTYPHTSS-WIKAKEFZSA-N. The full InChI is InChI=1S/C14H24O5/c1-4-6-13(15)18-11-8-12(10(3)17-9-11)19-14(16)7-5-2/h10-12H,4-9H2,1-3H3/t10-,11+,12?/m0/s1.
What are the key properties of [(3R,6S)-5-butanoyloxy-6-methyloxan-3-yl] butanoate?
[(3R,6S)-5-butanoyloxy-6-methyloxan-3-yl] butanoate has a molecular weight of 272.34 g/mol, XLogP of 2.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6S)-5-butanoyloxy-6-methyloxan-3-yl] butanoate is sourced from PubChem (CID 153373201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).