[(2S,3S,4S)-3,4-dihydroxyoxolan-2-yl]methyl hexanoate

C11H20O5 — CID 129219609

IUPAC[(2S,3S,4S)-3,4-dihydroxyoxolan-2-yl]methyl hexanoate
SMILESCCCCCC(=O)OC[C@@H]1OC[C@H](O)[C@@H]1O
InChIInChI=1S/C11H20O5/c1-2-3-4-5-10(13)16-7-9-11(14)8(12)6-15-9/h8-9,11-12,14H,2-7H2,1H3/t8-,9-,11-/m0/s1
InChIKeyIETLKTVUXSXPRP-QXEWZRGKSA-N
MW232.28 g/mol
LogP0.23
Rot. Bonds6

About [(2S,3S,4S)-3,4-dihydroxyoxolan-2-yl]methyl hexanoate

[(2S,3S,4S)-3,4-dihydroxyoxolan-2-yl]methyl hexanoate (PubChem CID 129219609) has the molecular formula C11H20O5 and a molecular weight of 232.28 g/mol. Its IUPAC name is [(2S,3S,4S)-3,4-dihydroxyoxolan-2-yl]methyl hexanoate.

Molecular Properties

Compound Name[(2S,3S,4S)-3,4-dihydroxyoxolan-2-yl]methyl hexanoate
PubChem CID129219609
Molecular FormulaC11H20O5
Molecular Weight232.28 g/mol
Exact Mass232.13
IUPAC Name[(2S,3S,4S)-3,4-dihydroxyoxolan-2-yl]methyl hexanoate
SMILESCCCCCC(=O)OC[C@@H]1OC[C@H](O)[C@@H]1O
InChIInChI=1S/C11H20O5/c1-2-3-4-5-10(13)16-7-9-11(14)8(12)6-15-9/h8-9,11-12,14H,2-7H2,1H3/t8-,9-,11-/m0/s1
InChIKeyIETLKTVUXSXPRP-QXEWZRGKSA-N
XLogP0.23
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R)-3,4-dihydroxyoxolan-2-yl]methyl hexanoate
CID 129219584
[(2S,3S,4R)-3-hexanoyloxy-4-hydroxyoxolan-2-yl]methyl hexanoate
CID 129219674
[(2R,3R,4R)-3,4-dihydroxyoxolan-2-yl]methyl 5-fluoropentanoate
CID 129236459
[(2R,3S,4S)-3,4-dihydroxy-5-oxooxan-2-yl]methyl hexadecanoate
CID 11025777
[(2R,3R,4R)-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 21336535
[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 130353302
[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hexanoate
CID 102094451
[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl tetradecanoate
CID 118561897
[(2R,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl octanoate
CID 101360009
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dodecanoate
CID 10193765
[(2R,3S,4S,5R)-3,4,6-trihydroxy-5-methoxyoxan-2-yl]methyl decanoate
CID 67843310
[(2R)-2-chloro-2-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]ethyl] octadecanoate
CID 121449200

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S)-3,4-dihydroxyoxolan-2-yl]methyl hexanoate?
The IUPAC name of [(2S,3S,4S)-3,4-dihydroxyoxolan-2-yl]methyl hexanoate (CID 129219609) is [(2S,3S,4S)-3,4-dihydroxyoxolan-2-yl]methyl hexanoate.
What is the SMILES notation for [(2S,3S,4S)-3,4-dihydroxyoxolan-2-yl]methyl hexanoate?
The canonical SMILES for [(2S,3S,4S)-3,4-dihydroxyoxolan-2-yl]methyl hexanoate is CCCCCC(=O)OC[C@@H]1OC[C@H](O)[C@@H]1O.
What is the InChIKey of [(2S,3S,4S)-3,4-dihydroxyoxolan-2-yl]methyl hexanoate?
The InChIKey is IETLKTVUXSXPRP-QXEWZRGKSA-N. The full InChI is InChI=1S/C11H20O5/c1-2-3-4-5-10(13)16-7-9-11(14)8(12)6-15-9/h8-9,11-12,14H,2-7H2,1H3/t8-,9-,11-/m0/s1.
What are the key properties of [(2S,3S,4S)-3,4-dihydroxyoxolan-2-yl]methyl hexanoate?
[(2S,3S,4S)-3,4-dihydroxyoxolan-2-yl]methyl hexanoate has a molecular weight of 232.28 g/mol, XLogP of 0.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S)-3,4-dihydroxyoxolan-2-yl]methyl hexanoate is sourced from PubChem (CID 129219609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).