[(3S,4S,5S)-4-(5-fluoropentanoyloxy)-5-(hydroxymethyl)oxolan-3-yl] hexanoate

C16H27FO6 — CID 129236024

IUPAC[(3S,4S,5S)-4-(5-fluoropentanoyloxy)-5-(hydroxymethyl)oxolan-3-yl] hexanoate
SMILESCCCCCC(=O)O[C@H]1CO[C@@H](CO)[C@@H]1OC(=O)CCCCF
InChIInChI=1S/C16H27FO6/c1-2-3-4-7-14(19)22-13-11-21-12(10-18)16(13)23-15(20)8-5-6-9-17/h12-13,16,18H,2-11H2,1H3/t12-,13-,16-/m0/s1
InChIKeyBHYDDRJDOUXVCC-XEZPLFJOSA-N
MW334.38 g/mol
LogP1.92
Rot. Bonds11

About [(3S,4S,5S)-4-(5-fluoropentanoyloxy)-5-(hydroxymethyl)oxolan-3-yl] hexanoate

[(3S,4S,5S)-4-(5-fluoropentanoyloxy)-5-(hydroxymethyl)oxolan-3-yl] hexanoate (PubChem CID 129236024) has the molecular formula C16H27FO6 and a molecular weight of 334.38 g/mol. Its IUPAC name is [(3S,4S,5S)-4-(5-fluoropentanoyloxy)-5-(hydroxymethyl)oxolan-3-yl] hexanoate.

Molecular Properties

Compound Name[(3S,4S,5S)-4-(5-fluoropentanoyloxy)-5-(hydroxymethyl)oxolan-3-yl] hexanoate
PubChem CID129236024
Molecular FormulaC16H27FO6
Molecular Weight334.38 g/mol
Exact Mass334.18
IUPAC Name[(3S,4S,5S)-4-(5-fluoropentanoyloxy)-5-(hydroxymethyl)oxolan-3-yl] hexanoate
SMILESCCCCCC(=O)O[C@H]1CO[C@@H](CO)[C@@H]1OC(=O)CCCCF
InChIInChI=1S/C16H27FO6/c1-2-3-4-7-14(19)22-13-11-21-12(10-18)16(13)23-15(20)8-5-6-9-17/h12-13,16,18H,2-11H2,1H3/t12-,13-,16-/m0/s1
InChIKeyBHYDDRJDOUXVCC-XEZPLFJOSA-N
XLogP1.92
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 51.92
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

[(3S,4S,5R)-5-[5-(dimethylamino)pentanoyloxymethyl]-4-tetradecanoyloxyoxolan-3-yl] tetradecanoate
CID 166042579
(3-butanoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) pentanoate
CID 77273169
[(3S,4R,5S)-4-dodecanoyloxy-5-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]oxolan-3-yl] dodecanoate
CID 87564209
(4-docosanoyloxyoxolan-3-yl) docosanoate
CID 22892352
[(3R,6R)-3-pentoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] heptanoate
CID 143843117
[(2S,3R)-2-(hydroxymethyl)-5-oxooxolan-3-yl] tetradecanoate
CID 11359830
[(4S,5R)-5-[3-(dimethylamino)propanoyloxymethyl]-4-[8-(2-octylcyclopropyl)octanoyloxy]oxolan-3-yl] 8-(2-octylcyclopropyl)octanoate
CID 166042513
[(2S,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] hexadecanoate
CID 67315112
[2-[3,4-di(octadecanoyloxy)oxolan-2-yl]-2-hydroxyethyl] octadecanoate
CID 11320591
[(3R,5S)-5-hexanoyloxy-4-hydroxyoxan-3-yl] hexanoate
CID 129219687
[(2R,3R,4R,5R)-2-(hydroxymethyl)-5-methoxy-4-tetradecanoyloxyoxolan-3-yl] tetradecanoate
CID 101185180
[(2S,3S,4R)-3-hexanoyloxy-4-hydroxyoxolan-2-yl]methyl hexanoate
CID 129219674

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5S)-4-(5-fluoropentanoyloxy)-5-(hydroxymethyl)oxolan-3-yl] hexanoate?
The IUPAC name of [(3S,4S,5S)-4-(5-fluoropentanoyloxy)-5-(hydroxymethyl)oxolan-3-yl] hexanoate (CID 129236024) is [(3S,4S,5S)-4-(5-fluoropentanoyloxy)-5-(hydroxymethyl)oxolan-3-yl] hexanoate.
What is the SMILES notation for [(3S,4S,5S)-4-(5-fluoropentanoyloxy)-5-(hydroxymethyl)oxolan-3-yl] hexanoate?
The canonical SMILES for [(3S,4S,5S)-4-(5-fluoropentanoyloxy)-5-(hydroxymethyl)oxolan-3-yl] hexanoate is CCCCCC(=O)O[C@H]1CO[C@@H](CO)[C@@H]1OC(=O)CCCCF.
What is the InChIKey of [(3S,4S,5S)-4-(5-fluoropentanoyloxy)-5-(hydroxymethyl)oxolan-3-yl] hexanoate?
The InChIKey is BHYDDRJDOUXVCC-XEZPLFJOSA-N. The full InChI is InChI=1S/C16H27FO6/c1-2-3-4-7-14(19)22-13-11-21-12(10-18)16(13)23-15(20)8-5-6-9-17/h12-13,16,18H,2-11H2,1H3/t12-,13-,16-/m0/s1.
What are the key properties of [(3S,4S,5S)-4-(5-fluoropentanoyloxy)-5-(hydroxymethyl)oxolan-3-yl] hexanoate?
[(3S,4S,5S)-4-(5-fluoropentanoyloxy)-5-(hydroxymethyl)oxolan-3-yl] hexanoate has a molecular weight of 334.38 g/mol, XLogP of 1.92, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5S)-4-(5-fluoropentanoyloxy)-5-(hydroxymethyl)oxolan-3-yl] hexanoate is sourced from PubChem (CID 129236024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).