4-hydroxy-1-[(4R)-4-(3-hydroxyprop-2-ynoyl)-2,2,5-trimethyl-1,3-dioxolan-4-yl]but-3-yn-2-one

C13H14O6 — CID 91391267

IUPAC4-hydroxy-1-[(4R)-4-(3-hydroxyprop-2-ynoyl)-2,2,5-trimethyl-1,3-dioxolan-4-yl]but-3-yn-2-one
SMILESCC1OC(C)(C)O[C@@]1(CC(=O)C#CO)C(=O)C#CO
InChIInChI=1S/C13H14O6/c1-9-13(11(17)5-7-15,8-10(16)4-6-14)19-12(2,3)18-9/h9,14-15H,8H2,1-3H3/t9?,13-/m1/s1
InChIKeyZICPKHAZCKHYDN-WCRCJTMVSA-N
MW266.25 g/mol
LogP0.09
Rot. Bonds3

About 4-hydroxy-1-[(4R)-4-(3-hydroxyprop-2-ynoyl)-2,2,5-trimethyl-1,3-dioxolan-4-yl]but-3-yn-2-one

4-hydroxy-1-[(4R)-4-(3-hydroxyprop-2-ynoyl)-2,2,5-trimethyl-1,3-dioxolan-4-yl]but-3-yn-2-one (PubChem CID 91391267) has the molecular formula C13H14O6 and a molecular weight of 266.25 g/mol. Its IUPAC name is 4-hydroxy-1-[(4R)-4-(3-hydroxyprop-2-ynoyl)-2,2,5-trimethyl-1,3-dioxolan-4-yl]but-3-yn-2-one.

Molecular Properties

Compound Name4-hydroxy-1-[(4R)-4-(3-hydroxyprop-2-ynoyl)-2,2,5-trimethyl-1,3-dioxolan-4-yl]but-3-yn-2-one
PubChem CID91391267
Molecular FormulaC13H14O6
Molecular Weight266.25 g/mol
Exact Mass266.08
IUPAC Name4-hydroxy-1-[(4R)-4-(3-hydroxyprop-2-ynoyl)-2,2,5-trimethyl-1,3-dioxolan-4-yl]but-3-yn-2-one
SMILESCC1OC(C)(C)O[C@@]1(CC(=O)C#CO)C(=O)C#CO
InChIInChI=1S/C13H14O6/c1-9-13(11(17)5-7-15,8-10(16)4-6-14)19-12(2,3)18-9/h9,14-15H,8H2,1-3H3/t9?,13-/m1/s1
InChIKeyZICPKHAZCKHYDN-WCRCJTMVSA-N
XLogP0.09
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-[(4R)-4-(3-hydroxyprop-2-ynoyl)-2,2,5-trimethyl-1,3-dioxolan-4-yl]but-3-yn-2-one?
The IUPAC name of 4-hydroxy-1-[(4R)-4-(3-hydroxyprop-2-ynoyl)-2,2,5-trimethyl-1,3-dioxolan-4-yl]but-3-yn-2-one (CID 91391267) is 4-hydroxy-1-[(4R)-4-(3-hydroxyprop-2-ynoyl)-2,2,5-trimethyl-1,3-dioxolan-4-yl]but-3-yn-2-one.
What is the SMILES notation for 4-hydroxy-1-[(4R)-4-(3-hydroxyprop-2-ynoyl)-2,2,5-trimethyl-1,3-dioxolan-4-yl]but-3-yn-2-one?
The canonical SMILES for 4-hydroxy-1-[(4R)-4-(3-hydroxyprop-2-ynoyl)-2,2,5-trimethyl-1,3-dioxolan-4-yl]but-3-yn-2-one is CC1OC(C)(C)O[C@@]1(CC(=O)C#CO)C(=O)C#CO.
What is the InChIKey of 4-hydroxy-1-[(4R)-4-(3-hydroxyprop-2-ynoyl)-2,2,5-trimethyl-1,3-dioxolan-4-yl]but-3-yn-2-one?
The InChIKey is ZICPKHAZCKHYDN-WCRCJTMVSA-N. The full InChI is InChI=1S/C13H14O6/c1-9-13(11(17)5-7-15,8-10(16)4-6-14)19-12(2,3)18-9/h9,14-15H,8H2,1-3H3/t9?,13-/m1/s1.
What are the key properties of 4-hydroxy-1-[(4R)-4-(3-hydroxyprop-2-ynoyl)-2,2,5-trimethyl-1,3-dioxolan-4-yl]but-3-yn-2-one?
4-hydroxy-1-[(4R)-4-(3-hydroxyprop-2-ynoyl)-2,2,5-trimethyl-1,3-dioxolan-4-yl]but-3-yn-2-one has a molecular weight of 266.25 g/mol, XLogP of 0.09, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-[(4R)-4-(3-hydroxyprop-2-ynoyl)-2,2,5-trimethyl-1,3-dioxolan-4-yl]but-3-yn-2-one is sourced from PubChem (CID 91391267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).