4-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol

C7H10O4 — CID 91145820

IUPAC4-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol
SMILESC#CC1(O)COC(CO)C1O
InChIInChI=1S/C7H10O4/c1-2-7(10)4-11-5(3-8)6(7)9/h1,5-6,8-10H,3-4H2
InChIKeyNJDZZGXAVBJNQH-UHFFFAOYSA-N
MW158.15 g/mol
LogP-1.90
Rot. Bonds1

About 4-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol

4-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 91145820) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is 4-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name4-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol
PubChem CID91145820
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Name4-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol
SMILESC#CC1(O)COC(CO)C1O
InChIInChI=1S/C7H10O4/c1-2-7(10)4-11-5(3-8)6(7)9/h1,5-6,8-10H,3-4H2
InChIKeyNJDZZGXAVBJNQH-UHFFFAOYSA-N
XLogP-1.90
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 5-1.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of 4-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol (CID 91145820) is 4-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for 4-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for 4-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol is C#CC1(O)COC(CO)C1O.
What is the InChIKey of 4-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is NJDZZGXAVBJNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4/c1-2-7(10)4-11-5(3-8)6(7)9/h1,5-6,8-10H,3-4H2.
What are the key properties of 4-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol?
4-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 158.15 g/mol, XLogP of -1.90, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 91145820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).