(3S,4R,5S)-4-ethynyl-3,5-dimethyloxolan-2-one

C8H10O2 — CID 45079287

IUPAC(3S,4R,5S)-4-ethynyl-3,5-dimethyloxolan-2-one
SMILESC#C[C@@H]1[C@H](C)OC(=O)[C@H]1C
InChIInChI=1S/C8H10O2/c1-4-7-5(2)8(9)10-6(7)3/h1,5-7H,2-3H3/t5-,6-,7-/m0/s1
InChIKeyPPIVDUXQFCZCLI-ACZMJKKPSA-N
MW138.17 g/mol
LogP0.82
Rot. Bonds

About (3S,4R,5S)-4-ethynyl-3,5-dimethyloxolan-2-one

(3S,4R,5S)-4-ethynyl-3,5-dimethyloxolan-2-one (PubChem CID 45079287) has the molecular formula C8H10O2 and a molecular weight of 138.17 g/mol. Its IUPAC name is (3S,4R,5S)-4-ethynyl-3,5-dimethyloxolan-2-one.

Molecular Properties

Compound Name(3S,4R,5S)-4-ethynyl-3,5-dimethyloxolan-2-one
PubChem CID45079287
Molecular FormulaC8H10O2
Molecular Weight138.17 g/mol
Exact Mass138.07
IUPAC Name(3S,4R,5S)-4-ethynyl-3,5-dimethyloxolan-2-one
SMILESC#C[C@@H]1[C@H](C)OC(=O)[C@H]1C
InChIInChI=1S/C8H10O2/c1-4-7-5(2)8(9)10-6(7)3/h1,5-7H,2-3H3/t5-,6-,7-/m0/s1
InChIKeyPPIVDUXQFCZCLI-ACZMJKKPSA-N
XLogP0.82
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 ≤ 50.82
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

2(3H)-Furanone, dihydro-3-isopropyl-5-methyl-
CID 29717
3,4,5-Trimethyldihydrofuran-2-one
CID 544600
5,5-Dimethyl-3-(prop-2-yn-1-yl)tetrahydrofuran-2-one
CID 129741722
4-Ethyl-5-ethynyl-4-fluorooxolan-2-one
CID 89442014
5-Ethynyl-4-(2-fluoroethyl)oxolan-2-one
CID 89449798
4-Ethynyl-5-(2-fluoroethyl)oxolan-2-one
CID 89449803
4-(2,2-Difluoroethyl)-5-ethynyloxolan-2-one
CID 89449822
4-(1,1-Difluoroethyl)-5-ethynyloxolan-2-one
CID 89760037
5-Methyl-3,4-di(propan-2-yl)oxolan-2-one
CID 22888299
(4R,5R)-5-but-1-ynyl-4-methyloxolan-2-one
CID 172767242
(3R,4R,5S)-4-Ethynyl-3,5-dimethyloxolan-2-one
CID 11083949
(3S,4R,5R)-3,4,5-trimethyloxolan-2-one
CID 13524433

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-4-ethynyl-3,5-dimethyloxolan-2-one?
The IUPAC name of (3S,4R,5S)-4-ethynyl-3,5-dimethyloxolan-2-one (CID 45079287) is (3S,4R,5S)-4-ethynyl-3,5-dimethyloxolan-2-one.
What is the SMILES notation for (3S,4R,5S)-4-ethynyl-3,5-dimethyloxolan-2-one?
The canonical SMILES for (3S,4R,5S)-4-ethynyl-3,5-dimethyloxolan-2-one is C#C[C@@H]1[C@H](C)OC(=O)[C@H]1C.
What is the InChIKey of (3S,4R,5S)-4-ethynyl-3,5-dimethyloxolan-2-one?
The InChIKey is PPIVDUXQFCZCLI-ACZMJKKPSA-N. The full InChI is InChI=1S/C8H10O2/c1-4-7-5(2)8(9)10-6(7)3/h1,5-7H,2-3H3/t5-,6-,7-/m0/s1.
What are the key properties of (3S,4R,5S)-4-ethynyl-3,5-dimethyloxolan-2-one?
(3S,4R,5S)-4-ethynyl-3,5-dimethyloxolan-2-one has a molecular weight of 138.17 g/mol, XLogP of 0.82, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-4-ethynyl-3,5-dimethyloxolan-2-one is sourced from PubChem (CID 45079287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).