(5S)-4-ethoxy-5-methyl-3-methylideneoxolan-2-one

C8H12O3 — CID 143981955

IUPAC(5S)-4-ethoxy-5-methyl-3-methylideneoxolan-2-one
SMILESC=C1C(=O)O[C@@H](C)C1OCC
InChIInChI=1S/C8H12O3/c1-4-10-7-5(2)8(9)11-6(7)3/h6-7H,2,4H2,1,3H3/t6-,7?/m0/s1
InChIKeyPLPAGRJLNXRCAC-PKPIPKONSA-N
MW156.18 g/mol
LogP0.89
Rot. Bonds2

About (5S)-4-ethoxy-5-methyl-3-methylideneoxolan-2-one

(5S)-4-ethoxy-5-methyl-3-methylideneoxolan-2-one (PubChem CID 143981955) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is (5S)-4-ethoxy-5-methyl-3-methylideneoxolan-2-one.

Molecular Properties

Compound Name(5S)-4-ethoxy-5-methyl-3-methylideneoxolan-2-one
PubChem CID143981955
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name(5S)-4-ethoxy-5-methyl-3-methylideneoxolan-2-one
SMILESC=C1C(=O)O[C@@H](C)C1OCC
InChIInChI=1S/C8H12O3/c1-4-10-7-5(2)8(9)11-6(7)3/h6-7H,2,4H2,1,3H3/t6-,7?/m0/s1
InChIKeyPLPAGRJLNXRCAC-PKPIPKONSA-N
XLogP0.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4R,5R)-5-methyl-3-methylidene-4-(4-methylphenyl)oxolan-2-one
CID 45483933
(4R,5S)-5-methyl-3-methylidene-4-(4-methylphenyl)oxolan-2-one
CID 45483932
4-ethoxy-5-methylidenecyclopent-2-en-1-one
CID 130030515
methyl 2-[[(2S,3R)-2-methyl-4-methylidene-5-oxooxolane-3-carbonyl]amino]acetate
CID 142851755
(2S,4S)-2-ethoxy-4-methyl-1,3-oxathiolan-5-one
CID 124629986
(4R,5S)-3-amino-4-(diethoxyphosphorylmethyl)-5-methyl-1,3-oxazolidin-2-one
CID 10683153
2-ethoxy-1,3-dioxane-4,6-dione
CID 53405380
(3E,4R,5S)-3-hex-2-ynylidene-4-(methoxymethoxy)-5-methyloxolan-2-one
CID 10561907
(4S,5R)-4-[(2S)-2-hydroxy-2-phenylethyl]-5-methyl-3-methylideneoxolan-2-one
CID 23255645
(1R,2S,6R,7Z,11S)-11-ethoxy-8-(hydroxymethyl)-3-methylidene-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-7,12(15)-diene-4,13-dione
CID 162991785
2-ethoxy-5,5-diethyl-1,3-dioxane-4,6-dione
CID 54553767
(1S,3aS,4S,8bS)-4-ethoxy-1-phenyl-1,3a,4,8b-tetrahydroindeno[2,1-b]furan-2-one
CID 101367862

Frequently Asked Questions

What is the IUPAC name of (5S)-4-ethoxy-5-methyl-3-methylideneoxolan-2-one?
The IUPAC name of (5S)-4-ethoxy-5-methyl-3-methylideneoxolan-2-one (CID 143981955) is (5S)-4-ethoxy-5-methyl-3-methylideneoxolan-2-one.
What is the SMILES notation for (5S)-4-ethoxy-5-methyl-3-methylideneoxolan-2-one?
The canonical SMILES for (5S)-4-ethoxy-5-methyl-3-methylideneoxolan-2-one is C=C1C(=O)O[C@@H](C)C1OCC.
What is the InChIKey of (5S)-4-ethoxy-5-methyl-3-methylideneoxolan-2-one?
The InChIKey is PLPAGRJLNXRCAC-PKPIPKONSA-N. The full InChI is InChI=1S/C8H12O3/c1-4-10-7-5(2)8(9)11-6(7)3/h6-7H,2,4H2,1,3H3/t6-,7?/m0/s1.
What are the key properties of (5S)-4-ethoxy-5-methyl-3-methylideneoxolan-2-one?
(5S)-4-ethoxy-5-methyl-3-methylideneoxolan-2-one has a molecular weight of 156.18 g/mol, XLogP of 0.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-ethoxy-5-methyl-3-methylideneoxolan-2-one is sourced from PubChem (CID 143981955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).