[(2S,3S,4R)-3-hexanoyloxy-4-hydroxyoxolan-2-yl]methyl hexanoate

C17H30O6 — CID 129219674

IUPAC[(2S,3S,4R)-3-hexanoyloxy-4-hydroxyoxolan-2-yl]methyl hexanoate
SMILESCCCCCC(=O)OC[C@@H]1OC[C@@H](O)[C@@H]1OC(=O)CCCCC
InChIInChI=1S/C17H30O6/c1-3-5-7-9-15(19)22-12-14-17(13(18)11-21-14)23-16(20)10-8-6-4-2/h13-14,17-18H,3-12H2,1-2H3/t13-,14+,17+/m1/s1
InChIKeyFXIJCUAEIVXSCL-KEYYUXOJSA-N
MW330.42 g/mol
LogP2.36
Rot. Bonds11

About [(2S,3S,4R)-3-hexanoyloxy-4-hydroxyoxolan-2-yl]methyl hexanoate

[(2S,3S,4R)-3-hexanoyloxy-4-hydroxyoxolan-2-yl]methyl hexanoate (PubChem CID 129219674) has the molecular formula C17H30O6 and a molecular weight of 330.42 g/mol. Its IUPAC name is [(2S,3S,4R)-3-hexanoyloxy-4-hydroxyoxolan-2-yl]methyl hexanoate.

Molecular Properties

Compound Name[(2S,3S,4R)-3-hexanoyloxy-4-hydroxyoxolan-2-yl]methyl hexanoate
PubChem CID129219674
Molecular FormulaC17H30O6
Molecular Weight330.42 g/mol
Exact Mass330.20
IUPAC Name[(2S,3S,4R)-3-hexanoyloxy-4-hydroxyoxolan-2-yl]methyl hexanoate
SMILESCCCCCC(=O)OC[C@@H]1OC[C@@H](O)[C@@H]1OC(=O)CCCCC
InChIInChI=1S/C17H30O6/c1-3-5-7-9-15(19)22-12-14-17(13(18)11-21-14)23-16(20)10-8-6-4-2/h13-14,17-18H,3-12H2,1-2H3/t13-,14+,17+/m1/s1
InChIKeyFXIJCUAEIVXSCL-KEYYUXOJSA-N
XLogP2.36
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S,4S)-3,4-dihydroxyoxolan-2-yl]methyl hexanoate
CID 129219609
[(2R,3R,4R)-3,4-dihydroxyoxolan-2-yl]methyl hexanoate
CID 129219584
[(3S,4S,5R)-5-[5-(dimethylamino)pentanoyloxymethyl]-4-tetradecanoyloxyoxolan-3-yl] tetradecanoate
CID 166042579
[(4S,5R)-5-[3-(dimethylamino)propanoyloxymethyl]-4-[8-(2-octylcyclopropyl)octanoyloxy]oxolan-3-yl] 8-(2-octylcyclopropyl)octanoate
CID 166042513
[(2R,3R,4S,5R,6S)-3,4,5-tri(hexanoyloxy)-6-methoxyoxan-2-yl]methyl hexanoate
CID 2795279
[(2R,3S,4S,5R)-5-decanoyloxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl decanoate
CID 18650864
[(2R,3R,4S,5R,6S)-5-hexadecanoyloxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl hexadecanoate
CID 177385970
[(2R,3R,4R)-3,4-dihydroxyoxolan-2-yl]methyl 5-fluoropentanoate
CID 129236459
[(3R,4S,6S)-4,5,6-tri(hexanoyloxy)-3-[(2S,4S,5S)-3,4,5-tri(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hexanoate
CID 166010184
[3,4,5-tris(2-prop-2-enoyloxyethoxy)oxan-2-yl]methyl octadecanoate
CID 91077259
[(2R,3S,4R,6S)-3-butanoyloxy-4,6-dihydroxyoxan-2-yl]methyl butanoate
CID 86272045
[2-octanoyloxy-3-(octanoyloxymethyl)cyclohexyl]methyl octanoate
CID 102393975

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R)-3-hexanoyloxy-4-hydroxyoxolan-2-yl]methyl hexanoate?
The IUPAC name of [(2S,3S,4R)-3-hexanoyloxy-4-hydroxyoxolan-2-yl]methyl hexanoate (CID 129219674) is [(2S,3S,4R)-3-hexanoyloxy-4-hydroxyoxolan-2-yl]methyl hexanoate.
What is the SMILES notation for [(2S,3S,4R)-3-hexanoyloxy-4-hydroxyoxolan-2-yl]methyl hexanoate?
The canonical SMILES for [(2S,3S,4R)-3-hexanoyloxy-4-hydroxyoxolan-2-yl]methyl hexanoate is CCCCCC(=O)OC[C@@H]1OC[C@@H](O)[C@@H]1OC(=O)CCCCC.
What is the InChIKey of [(2S,3S,4R)-3-hexanoyloxy-4-hydroxyoxolan-2-yl]methyl hexanoate?
The InChIKey is FXIJCUAEIVXSCL-KEYYUXOJSA-N. The full InChI is InChI=1S/C17H30O6/c1-3-5-7-9-15(19)22-12-14-17(13(18)11-21-14)23-16(20)10-8-6-4-2/h13-14,17-18H,3-12H2,1-2H3/t13-,14+,17+/m1/s1.
What are the key properties of [(2S,3S,4R)-3-hexanoyloxy-4-hydroxyoxolan-2-yl]methyl hexanoate?
[(2S,3S,4R)-3-hexanoyloxy-4-hydroxyoxolan-2-yl]methyl hexanoate has a molecular weight of 330.42 g/mol, XLogP of 2.36, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R)-3-hexanoyloxy-4-hydroxyoxolan-2-yl]methyl hexanoate is sourced from PubChem (CID 129219674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).