[(2S,3R,4R,5S,6R)-2-ethynyl-3,5-dihydroxy-6-pentanoyloxyoxan-4-yl] pentanoate

C17H26O7 — CID 58013657

IUPAC[(2S,3R,4R,5S,6R)-2-ethynyl-3,5-dihydroxy-6-pentanoyloxyoxan-4-yl] pentanoate
SMILESC#C[C@@H]1O[C@H](OC(=O)CCCC)[C@@H](O)[C@H](OC(=O)CCCC)[C@@H]1O
InChIInChI=1S/C17H26O7/c1-4-7-9-12(18)23-16-14(20)11(6-3)22-17(15(16)21)24-13(19)10-8-5-2/h3,11,14-17,20-21H,4-5,7-10H2,1-2H3/t11-,14+,15-,16+,17+/m0/s1
InChIKeyHGVJZMVNEDNOQF-FEMNKSEZSA-N
MW342.39 g/mol
LogP0.90
Rot. Bonds8

About [(2S,3R,4R,5S,6R)-2-ethynyl-3,5-dihydroxy-6-pentanoyloxyoxan-4-yl] pentanoate

[(2S,3R,4R,5S,6R)-2-ethynyl-3,5-dihydroxy-6-pentanoyloxyoxan-4-yl] pentanoate (PubChem CID 58013657) has the molecular formula C17H26O7 and a molecular weight of 342.39 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6R)-2-ethynyl-3,5-dihydroxy-6-pentanoyloxyoxan-4-yl] pentanoate.

Molecular Properties

Compound Name[(2S,3R,4R,5S,6R)-2-ethynyl-3,5-dihydroxy-6-pentanoyloxyoxan-4-yl] pentanoate
PubChem CID58013657
Molecular FormulaC17H26O7
Molecular Weight342.39 g/mol
Exact Mass342.17
IUPAC Name[(2S,3R,4R,5S,6R)-2-ethynyl-3,5-dihydroxy-6-pentanoyloxyoxan-4-yl] pentanoate
SMILESC#C[C@@H]1O[C@H](OC(=O)CCCC)[C@@H](O)[C@H](OC(=O)CCCC)[C@@H]1O
InChIInChI=1S/C17H26O7/c1-4-7-9-12(18)23-16-14(20)11(6-3)22-17(15(16)21)24-13(19)10-8-5-2/h3,11,14-17,20-21H,4-5,7-10H2,1-2H3/t11-,14+,15-,16+,17+/m0/s1
InChIKeyHGVJZMVNEDNOQF-FEMNKSEZSA-N
XLogP0.90
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S,3R,4R,5S,6R)-2-ethynyl-3,5-dihydroxy-6-pentanoyloxyoxan-4-yl] pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tris(2,2-dimethylpropanoic acid);[(2S,3R,4R,5S)-2-ethynyl-3-hydroxy-5,6-di(pentanoyloxy)oxan-4-yl] pentanoate
CID 159924951
[(2R,3S,4R)-6-ethynyl-3-hydroxy-2-pentanoyloxyoxan-4-yl] pentanoate
CID 139473454
(2,3,4,5,6-pentahydroxycyclohexyl) dodecanoate
CID 164776701
[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] dodecanoate
CID 101479757
[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] dodecanoate
CID 102152298
[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hexanoate
CID 164608558
[(2S,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] hexadecanoate
CID 67315112
[(2R,3R,4S,5R,6R)-4-dodecanoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl dodecanoate
CID 71599877
[(2R,3R,4S,5S)-5-dodecanoyloxy-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] dodecanoate
CID 54277734
[4,6-di(octanoyloxy)-1,3,5-trioxan-2-yl] octanoate
CID 58711194
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-hydroxybutanoate
CID 91004756
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] octadec-9-enoate
CID 74000395

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6R)-2-ethynyl-3,5-dihydroxy-6-pentanoyloxyoxan-4-yl] pentanoate?
The IUPAC name of [(2S,3R,4R,5S,6R)-2-ethynyl-3,5-dihydroxy-6-pentanoyloxyoxan-4-yl] pentanoate (CID 58013657) is [(2S,3R,4R,5S,6R)-2-ethynyl-3,5-dihydroxy-6-pentanoyloxyoxan-4-yl] pentanoate.
What is the SMILES notation for [(2S,3R,4R,5S,6R)-2-ethynyl-3,5-dihydroxy-6-pentanoyloxyoxan-4-yl] pentanoate?
The canonical SMILES for [(2S,3R,4R,5S,6R)-2-ethynyl-3,5-dihydroxy-6-pentanoyloxyoxan-4-yl] pentanoate is C#C[C@@H]1O[C@H](OC(=O)CCCC)[C@@H](O)[C@H](OC(=O)CCCC)[C@@H]1O.
What is the InChIKey of [(2S,3R,4R,5S,6R)-2-ethynyl-3,5-dihydroxy-6-pentanoyloxyoxan-4-yl] pentanoate?
The InChIKey is HGVJZMVNEDNOQF-FEMNKSEZSA-N. The full InChI is InChI=1S/C17H26O7/c1-4-7-9-12(18)23-16-14(20)11(6-3)22-17(15(16)21)24-13(19)10-8-5-2/h3,11,14-17,20-21H,4-5,7-10H2,1-2H3/t11-,14+,15-,16+,17+/m0/s1.
What are the key properties of [(2S,3R,4R,5S,6R)-2-ethynyl-3,5-dihydroxy-6-pentanoyloxyoxan-4-yl] pentanoate?
[(2S,3R,4R,5S,6R)-2-ethynyl-3,5-dihydroxy-6-pentanoyloxyoxan-4-yl] pentanoate has a molecular weight of 342.39 g/mol, XLogP of 0.90, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S,6R)-2-ethynyl-3,5-dihydroxy-6-pentanoyloxyoxan-4-yl] pentanoate is sourced from PubChem (CID 58013657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).