[(4R,5S)-5-ethynyl-2,2-dimethyl-1,3-dioxolan-4-yl]methanol

C8H12O3 — CID 131087599

IUPAC[(4R,5S)-5-ethynyl-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
SMILESC#C[C@@H]1OC(C)(C)O[C@@H]1CO
InChIInChI=1S/C8H12O3/c1-4-6-7(5-9)11-8(2,3)10-6/h1,6-7,9H,5H2,2-3H3/t6-,7+/m0/s1
InChIKeyWVBSRHKZWGFGDO-NKWVEPMBSA-N
MW156.18 g/mol
LogP0.13
Rot. Bonds1

About [(4R,5S)-5-ethynyl-2,2-dimethyl-1,3-dioxolan-4-yl]methanol

[(4R,5S)-5-ethynyl-2,2-dimethyl-1,3-dioxolan-4-yl]methanol (PubChem CID 131087599) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is [(4R,5S)-5-ethynyl-2,2-dimethyl-1,3-dioxolan-4-yl]methanol.

Molecular Properties

Compound Name[(4R,5S)-5-ethynyl-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
PubChem CID131087599
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name[(4R,5S)-5-ethynyl-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
SMILESC#C[C@@H]1OC(C)(C)O[C@@H]1CO
InChIInChI=1S/C8H12O3/c1-4-6-7(5-9)11-8(2,3)10-6/h1,6-7,9H,5H2,2-3H3/t6-,7+/m0/s1
InChIKeyWVBSRHKZWGFGDO-NKWVEPMBSA-N
XLogP0.13
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 [(4R,5S)-5-ethynyl-2,2-dimethyl-1,3-dioxolan-4-yl]methanol?
The IUPAC name of [(4R,5S)-5-ethynyl-2,2-dimethyl-1,3-dioxolan-4-yl]methanol (CID 131087599) is [(4R,5S)-5-ethynyl-2,2-dimethyl-1,3-dioxolan-4-yl]methanol.
What is the SMILES notation for [(4R,5S)-5-ethynyl-2,2-dimethyl-1,3-dioxolan-4-yl]methanol?
The canonical SMILES for [(4R,5S)-5-ethynyl-2,2-dimethyl-1,3-dioxolan-4-yl]methanol is C#C[C@@H]1OC(C)(C)O[C@@H]1CO.
What is the InChIKey of [(4R,5S)-5-ethynyl-2,2-dimethyl-1,3-dioxolan-4-yl]methanol?
The InChIKey is WVBSRHKZWGFGDO-NKWVEPMBSA-N. The full InChI is InChI=1S/C8H12O3/c1-4-6-7(5-9)11-8(2,3)10-6/h1,6-7,9H,5H2,2-3H3/t6-,7+/m0/s1.
What are the key properties of [(4R,5S)-5-ethynyl-2,2-dimethyl-1,3-dioxolan-4-yl]methanol?
[(4R,5S)-5-ethynyl-2,2-dimethyl-1,3-dioxolan-4-yl]methanol has a molecular weight of 156.18 g/mol, XLogP of 0.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S)-5-ethynyl-2,2-dimethyl-1,3-dioxolan-4-yl]methanol is sourced from PubChem (CID 131087599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).