(3E)-3-[[4-[[(2S)-oxiran-2-yl]methoxy]phenyl]methylidene]oxolan-2-one

C14H14O4 — CID 141034547

IUPAC(3E)-3-[[4-[[(2S)-oxiran-2-yl]methoxy]phenyl]methylidene]oxolan-2-one
SMILESO=C1OCC/C1=C\c1ccc(OC[C@@H]2CO2)cc1
InChIInChI=1S/C14H14O4/c15-14-11(5-6-16-14)7-10-1-3-12(4-2-10)17-8-13-9-18-13/h1-4,7,13H,5-6,8-9H2/b11-7+/t13-/m1/s1
InChIKeyNVUDHMJOHMNFDG-SVTZGKHISA-N
MW246.26 g/mol
LogP1.79
Rot. Bonds4

About (3E)-3-[[4-[[(2S)-oxiran-2-yl]methoxy]phenyl]methylidene]oxolan-2-one

(3E)-3-[[4-[[(2S)-oxiran-2-yl]methoxy]phenyl]methylidene]oxolan-2-one (PubChem CID 141034547) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is (3E)-3-[[4-[[(2S)-oxiran-2-yl]methoxy]phenyl]methylidene]oxolan-2-one.

Molecular Properties

Compound Name(3E)-3-[[4-[[(2S)-oxiran-2-yl]methoxy]phenyl]methylidene]oxolan-2-one
PubChem CID141034547
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Name(3E)-3-[[4-[[(2S)-oxiran-2-yl]methoxy]phenyl]methylidene]oxolan-2-one
SMILESO=C1OCC/C1=C\c1ccc(OC[C@@H]2CO2)cc1
InChIInChI=1S/C14H14O4/c15-14-11(5-6-16-14)7-10-1-3-12(4-2-10)17-8-13-9-18-13/h1-4,7,13H,5-6,8-9H2/b11-7+/t13-/m1/s1
InChIKeyNVUDHMJOHMNFDG-SVTZGKHISA-N
XLogP1.79
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[[4-(oxiran-2-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 4554432
(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176
(2R)-2-[[4-[(E)-2-phenylethenyl]phenoxy]methyl]oxirane
CID 129392534
(3E)-3-[(4-fluorophenyl)methylidene]oxolan-2-one
CID 101127578
1,3,5-tris[4-(oxiran-2-ylmethoxy)phenyl]-1,3,5-triazinane-2,4,6-trione
CID 88596302
hydron;5-(oxiran-2-ylmethoxy)-2-benzofuran-1,3-dione
CID 174669701
bis[4-(oxiran-2-ylmethoxy)phenyl]diazene
CID 4055525
2-[2-(oxiran-2-ylmethoxy)ethoxymethyl]oxirane;2-[[4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
CID 146313445
ethane;tetrakis(2-(phenoxymethyl)oxirane)
CID 160621496
ethene;2-(phenoxymethyl)oxirane
CID 135283522
ethane;(2S)-2-(phenoxymethyl)oxirane
CID 164913694
2-[[4-(2-methylbut-1-enyl)phenoxy]methyl]oxirane
CID 88883042

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[4-[[(2S)-oxiran-2-yl]methoxy]phenyl]methylidene]oxolan-2-one?
The IUPAC name of (3E)-3-[[4-[[(2S)-oxiran-2-yl]methoxy]phenyl]methylidene]oxolan-2-one (CID 141034547) is (3E)-3-[[4-[[(2S)-oxiran-2-yl]methoxy]phenyl]methylidene]oxolan-2-one.
What is the SMILES notation for (3E)-3-[[4-[[(2S)-oxiran-2-yl]methoxy]phenyl]methylidene]oxolan-2-one?
The canonical SMILES for (3E)-3-[[4-[[(2S)-oxiran-2-yl]methoxy]phenyl]methylidene]oxolan-2-one is O=C1OCC/C1=C\c1ccc(OC[C@@H]2CO2)cc1.
What is the InChIKey of (3E)-3-[[4-[[(2S)-oxiran-2-yl]methoxy]phenyl]methylidene]oxolan-2-one?
The InChIKey is NVUDHMJOHMNFDG-SVTZGKHISA-N. The full InChI is InChI=1S/C14H14O4/c15-14-11(5-6-16-14)7-10-1-3-12(4-2-10)17-8-13-9-18-13/h1-4,7,13H,5-6,8-9H2/b11-7+/t13-/m1/s1.
What are the key properties of (3E)-3-[[4-[[(2S)-oxiran-2-yl]methoxy]phenyl]methylidene]oxolan-2-one?
(3E)-3-[[4-[[(2S)-oxiran-2-yl]methoxy]phenyl]methylidene]oxolan-2-one has a molecular weight of 246.26 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[4-[[(2S)-oxiran-2-yl]methoxy]phenyl]methylidene]oxolan-2-one is sourced from PubChem (CID 141034547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).