(4S,5R)-5-ethynyl-4,5-dimethyloxolan-2-one

C8H10O2 — CID 143325335

IUPAC(4S,5R)-5-ethynyl-4,5-dimethyloxolan-2-one
SMILESC#C[C@]1(C)OC(=O)C[C@@H]1C
InChIInChI=1S/C8H10O2/c1-4-8(3)6(2)5-7(9)10-8/h1,6H,5H2,2-3H3/t6-,8-/m0/s1
InChIKeyLBHMAORLMBNJFX-XPUUQOCRSA-N
MW138.17 g/mol
LogP0.96
Rot. Bonds

About (4S,5R)-5-ethynyl-4,5-dimethyloxolan-2-one

(4S,5R)-5-ethynyl-4,5-dimethyloxolan-2-one (PubChem CID 143325335) has the molecular formula C8H10O2 and a molecular weight of 138.17 g/mol. Its IUPAC name is (4S,5R)-5-ethynyl-4,5-dimethyloxolan-2-one.

Molecular Properties

Compound Name(4S,5R)-5-ethynyl-4,5-dimethyloxolan-2-one
PubChem CID143325335
Molecular FormulaC8H10O2
Molecular Weight138.17 g/mol
Exact Mass138.07
IUPAC Name(4S,5R)-5-ethynyl-4,5-dimethyloxolan-2-one
SMILESC#C[C@]1(C)OC(=O)C[C@@H]1C
InChIInChI=1S/C8H10O2/c1-4-8(3)6(2)5-7(9)10-8/h1,6H,5H2,2-3H3/t6-,8-/m0/s1
InChIKeyLBHMAORLMBNJFX-XPUUQOCRSA-N
XLogP0.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,5,5,6,6-pentamethyloxan-2-one
CID 134335471
7-methyl-1,4-dioxaspiro[2.4]heptan-5-one
CID 535523
(2S,3S)-2-ethynyl-2,3-dimethyloxirane
CID 23262330
4,5-dimethyl-5-(2-methylprop-1-enyl)oxolan-2-one
CID 539051
4-ethynyl-4,5-dimethyl-1,3-dioxane
CID 71434446
4,7,8-trimethyl-1-oxaspiro[4.5]dec-7-en-2-one
CID 15073434
5,6,6-trimethyloxan-2-one
CID 20872380
(4S,5R)-5-hydroxy-4,6,6-trimethyloxan-2-one
CID 13412067
4-ethynyl-2-methoxy-4,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide
CID 89446919
(4S)-5,5-bis(4-methoxyphenyl)-4-methyloxolan-2-one
CID 102142146
6a-tert-butyl-3a,4-dihydro-3H-furo[2,3-b]furan-2,5-dione
CID 138967150
(1R)-1,6,6-trimethyl-2-oxabicyclo[3.2.1]octan-3-one
CID 71394104

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-ethynyl-4,5-dimethyloxolan-2-one?
The IUPAC name of (4S,5R)-5-ethynyl-4,5-dimethyloxolan-2-one (CID 143325335) is (4S,5R)-5-ethynyl-4,5-dimethyloxolan-2-one.
What is the SMILES notation for (4S,5R)-5-ethynyl-4,5-dimethyloxolan-2-one?
The canonical SMILES for (4S,5R)-5-ethynyl-4,5-dimethyloxolan-2-one is C#C[C@]1(C)OC(=O)C[C@@H]1C.
What is the InChIKey of (4S,5R)-5-ethynyl-4,5-dimethyloxolan-2-one?
The InChIKey is LBHMAORLMBNJFX-XPUUQOCRSA-N. The full InChI is InChI=1S/C8H10O2/c1-4-8(3)6(2)5-7(9)10-8/h1,6H,5H2,2-3H3/t6-,8-/m0/s1.
What are the key properties of (4S,5R)-5-ethynyl-4,5-dimethyloxolan-2-one?
(4S,5R)-5-ethynyl-4,5-dimethyloxolan-2-one has a molecular weight of 138.17 g/mol, XLogP of 0.96, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-ethynyl-4,5-dimethyloxolan-2-one is sourced from PubChem (CID 143325335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).