[(4R)-5-methylidene-2-oxooxan-4-yl] acetate

C8H10O4 — CID 162949780

IUPAC[(4R)-5-methylidene-2-oxooxan-4-yl] acetate
SMILESC=C1COC(=O)C[C@H]1OC(C)=O
InChIInChI=1S/C8H10O4/c1-5-4-11-8(10)3-7(5)12-6(2)9/h7H,1,3-4H2,2H3/t7-/m1/s1
InChIKeyKBQQBFVBQXZPAS-SSDOTTSWSA-N
MW170.16 g/mol
LogP0.42
Rot. Bonds1

About [(4R)-5-methylidene-2-oxooxan-4-yl] acetate

[(4R)-5-methylidene-2-oxooxan-4-yl] acetate (PubChem CID 162949780) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is [(4R)-5-methylidene-2-oxooxan-4-yl] acetate.

Molecular Properties

Compound Name[(4R)-5-methylidene-2-oxooxan-4-yl] acetate
PubChem CID162949780
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name[(4R)-5-methylidene-2-oxooxan-4-yl] acetate
SMILESC=C1COC(=O)C[C@H]1OC(C)=O
InChIInChI=1S/C8H10O4/c1-5-4-11-8(10)3-7(5)12-6(2)9/h7H,1,3-4H2,2H3/t7-/m1/s1
InChIKeyKBQQBFVBQXZPAS-SSDOTTSWSA-N
XLogP0.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1S,3S,4R,6S,7R,9S)-3,4,6,7,9-pentaacetyloxy-2,3,4,5,6,7,8,9-octahydro-1H-cyclopenta[e]-as-indacen-1-yl] acetate
CID 98504176
trans-methyl (1S,4S)-4-acetyloxy-2,5-dioxocyclohexane-1-carboxylate
CID 42552848
(2,5-dioxopyrrolidin-3-yl) acetate;hydroiodide
CID 158302570
(10-acetyloxy-6,14-dimethyl-2-tricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaenyl) acetate
CID 4055527
[(5R)-4-methylidene-2-oxabicyclo[4.1.0]heptan-5-yl] acetate
CID 58940573
(3,6,10-trimethylidene-2,5-dioxo-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-9-yl) acetate
CID 163083891
[(3aR,4S,6aR,8S,9aR,9bR)-4-acetyloxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] acetate
CID 14137176
(5R)-5-acetyloxy-3-oxocyclopentene-1-carboxylic acid
CID 131142787
[(1R,5R)-5-tert-butyl-2-methylidenecyclohexyl] acetate
CID 12027034
[4-(2-methylprop-1-enyl)-2-oxo-6,7-dihydro-5H-1,3-oxazepin-5-yl] acetate
CID 123660527
[(6R)-5-oxo-4,6,7,8-tetrahydro-1,3-benzodioxin-6-yl] acetate
CID 101350280
(2-methyl-4-oxocyclohex-2-en-1-yl) acetate
CID 10986648

Frequently Asked Questions

What is the IUPAC name of [(4R)-5-methylidene-2-oxooxan-4-yl] acetate?
The IUPAC name of [(4R)-5-methylidene-2-oxooxan-4-yl] acetate (CID 162949780) is [(4R)-5-methylidene-2-oxooxan-4-yl] acetate.
What is the SMILES notation for [(4R)-5-methylidene-2-oxooxan-4-yl] acetate?
The canonical SMILES for [(4R)-5-methylidene-2-oxooxan-4-yl] acetate is C=C1COC(=O)C[C@H]1OC(C)=O.
What is the InChIKey of [(4R)-5-methylidene-2-oxooxan-4-yl] acetate?
The InChIKey is KBQQBFVBQXZPAS-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H10O4/c1-5-4-11-8(10)3-7(5)12-6(2)9/h7H,1,3-4H2,2H3/t7-/m1/s1.
What are the key properties of [(4R)-5-methylidene-2-oxooxan-4-yl] acetate?
[(4R)-5-methylidene-2-oxooxan-4-yl] acetate has a molecular weight of 170.16 g/mol, XLogP of 0.42, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-5-methylidene-2-oxooxan-4-yl] acetate is sourced from PubChem (CID 162949780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).