[(2R,3S,4R)-6-ethynyl-3-hydroxy-2-pentanoyloxyoxan-4-yl] pentanoate

C17H26O6 — CID 139473454

IUPAC[(2R,3S,4R)-6-ethynyl-3-hydroxy-2-pentanoyloxyoxan-4-yl] pentanoate
SMILESC#CC1C[C@@H](OC(=O)CCCC)[C@H](O)[C@@H](OC(=O)CCCC)O1
InChIInChI=1S/C17H26O6/c1-4-7-9-14(18)22-13-11-12(6-3)21-17(16(13)20)23-15(19)10-8-5-2/h3,12-13,16-17,20H,4-5,7-11H2,1-2H3/t12?,13-,16+,17-/m1/s1
InChIKeyQPFFNHFRVGZIIY-LAPMDVQOSA-N
MW326.39 g/mol
LogP1.93
Rot. Bonds8

About [(2R,3S,4R)-6-ethynyl-3-hydroxy-2-pentanoyloxyoxan-4-yl] pentanoate

[(2R,3S,4R)-6-ethynyl-3-hydroxy-2-pentanoyloxyoxan-4-yl] pentanoate (PubChem CID 139473454) has the molecular formula C17H26O6 and a molecular weight of 326.39 g/mol. Its IUPAC name is [(2R,3S,4R)-6-ethynyl-3-hydroxy-2-pentanoyloxyoxan-4-yl] pentanoate.

Molecular Properties

Compound Name[(2R,3S,4R)-6-ethynyl-3-hydroxy-2-pentanoyloxyoxan-4-yl] pentanoate
PubChem CID139473454
Molecular FormulaC17H26O6
Molecular Weight326.39 g/mol
Exact Mass326.17
IUPAC Name[(2R,3S,4R)-6-ethynyl-3-hydroxy-2-pentanoyloxyoxan-4-yl] pentanoate
SMILESC#CC1C[C@@H](OC(=O)CCCC)[C@H](O)[C@@H](OC(=O)CCCC)O1
InChIInChI=1S/C17H26O6/c1-4-7-9-14(18)22-13-11-12(6-3)21-17(16(13)20)23-15(19)10-8-5-2/h3,12-13,16-17,20H,4-5,7-11H2,1-2H3/t12?,13-,16+,17-/m1/s1
InChIKeyQPFFNHFRVGZIIY-LAPMDVQOSA-N
XLogP1.93
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,4R,5S,6R)-2-ethynyl-3,5-dihydroxy-6-pentanoyloxyoxan-4-yl] pentanoate
CID 58013657
tris(2,2-dimethylpropanoic acid);[(2S,3R,4R,5S)-2-ethynyl-3-hydroxy-5,6-di(pentanoyloxy)oxan-4-yl] pentanoate
CID 159924951
[(3R,5S)-5-hexanoyloxy-4-hydroxyoxan-3-yl] hexanoate
CID 129219687
[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hexanoate
CID 164608558
[(4S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl] octanoate
CID 59971088
(3-butanoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) pentanoate
CID 77273169
[4,6-di(octanoyloxy)-1,3,5-trioxan-2-yl] octanoate
CID 58711194
(4-docosanoyloxyoxolan-3-yl) docosanoate
CID 22892352
ethane;(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) pentanoate
CID 176936995
[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] dodecanoate
CID 101479757
oxetan-3-yl pentanoate
CID 54206985
(2,3,4,5,6-pentahydroxycyclohexyl) dodecanoate
CID 164776701

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-6-ethynyl-3-hydroxy-2-pentanoyloxyoxan-4-yl] pentanoate?
The IUPAC name of [(2R,3S,4R)-6-ethynyl-3-hydroxy-2-pentanoyloxyoxan-4-yl] pentanoate (CID 139473454) is [(2R,3S,4R)-6-ethynyl-3-hydroxy-2-pentanoyloxyoxan-4-yl] pentanoate.
What is the SMILES notation for [(2R,3S,4R)-6-ethynyl-3-hydroxy-2-pentanoyloxyoxan-4-yl] pentanoate?
The canonical SMILES for [(2R,3S,4R)-6-ethynyl-3-hydroxy-2-pentanoyloxyoxan-4-yl] pentanoate is C#CC1C[C@@H](OC(=O)CCCC)[C@H](O)[C@@H](OC(=O)CCCC)O1.
What is the InChIKey of [(2R,3S,4R)-6-ethynyl-3-hydroxy-2-pentanoyloxyoxan-4-yl] pentanoate?
The InChIKey is QPFFNHFRVGZIIY-LAPMDVQOSA-N. The full InChI is InChI=1S/C17H26O6/c1-4-7-9-14(18)22-13-11-12(6-3)21-17(16(13)20)23-15(19)10-8-5-2/h3,12-13,16-17,20H,4-5,7-11H2,1-2H3/t12?,13-,16+,17-/m1/s1.
What are the key properties of [(2R,3S,4R)-6-ethynyl-3-hydroxy-2-pentanoyloxyoxan-4-yl] pentanoate?
[(2R,3S,4R)-6-ethynyl-3-hydroxy-2-pentanoyloxyoxan-4-yl] pentanoate has a molecular weight of 326.39 g/mol, XLogP of 1.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-6-ethynyl-3-hydroxy-2-pentanoyloxyoxan-4-yl] pentanoate is sourced from PubChem (CID 139473454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).