(Z)-ethoxy-[(3S)-3-phenyloxiran-2-ylidene]methanolate

C11H11O3- — CID 177408225

IUPAC(Z)-ethoxy-[(3S)-3-phenyloxiran-2-ylidene]methanolate
SMILESCCO/C([O-])=C1\O[C@H]1c1ccccc1
InChIInChI=1S/C11H12O3/c1-2-13-11(12)10-9(14-10)8-6-4-3-5-7-8/h3-7,9,12H,2H2,1H3/p-1/b11-10-/t9-/m0/s1
InChIKeyXIALVAPMDQJAHW-BLUPIXKYSA-M
MW191.21 g/mol
LogP1.32
Rot. Bonds3

About (Z)-ethoxy-[(3S)-3-phenyloxiran-2-ylidene]methanolate

(Z)-ethoxy-[(3S)-3-phenyloxiran-2-ylidene]methanolate (PubChem CID 177408225) has the molecular formula C11H11O3- and a molecular weight of 191.21 g/mol. Its IUPAC name is (Z)-ethoxy-[(3S)-3-phenyloxiran-2-ylidene]methanolate.

Molecular Properties

Compound Name(Z)-ethoxy-[(3S)-3-phenyloxiran-2-ylidene]methanolate
PubChem CID177408225
Molecular FormulaC11H11O3-
Molecular Weight191.21 g/mol
Exact Mass191.07
IUPAC Name(Z)-ethoxy-[(3S)-3-phenyloxiran-2-ylidene]methanolate
SMILESCCO/C([O-])=C1\O[C@H]1c1ccccc1
InChIInChI=1S/C11H12O3/c1-2-13-11(12)10-9(14-10)8-6-4-3-5-7-8/h3-7,9,12H,2H2,1H3/p-1/b11-10-/t9-/m0/s1
InChIKeyXIALVAPMDQJAHW-BLUPIXKYSA-M
XLogP1.32
TPSA44.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.21
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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ethyl 4-hydroxy-2-oxido-5-phenyl-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate
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ethyl 2,6-diphenyl-6-(trifluoromethyl)-2,5-dihydropyran-3-carboxylate
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diethyl (1R,2S,3R,4S)-3,4-diphenylcyclobutane-1,2-dicarboxylate
CID 15261796
ethyl 2,3-diphenyloxirane-2-carboxylate
CID 12916722
ethyl 5-[(6R)-5-methyl-6-phenyl-3,6-dihydro-1,2-dioxin-3-yl]pentanoate
CID 177434994
(2S)-3-ethoxy-2-phenyl-2H-furan-5-one
CID 102003164
(2R)-3-ethoxy-2-phenyl-2H-furan-5-one
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ethyl (2R,3S)-5-oxo-2-phenyloxolane-3-carboxylate
CID 14399422
ethyl (3R)-5-oxo-3-phenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 15306403
ethyl (4Z)-4-(benzenesulfonylimino)-2-methyl-5-phenylfuran-3-carboxylate
CID 46914669

Frequently Asked Questions

What is the IUPAC name of (Z)-ethoxy-[(3S)-3-phenyloxiran-2-ylidene]methanolate?
The IUPAC name of (Z)-ethoxy-[(3S)-3-phenyloxiran-2-ylidene]methanolate (CID 177408225) is (Z)-ethoxy-[(3S)-3-phenyloxiran-2-ylidene]methanolate.
What is the SMILES notation for (Z)-ethoxy-[(3S)-3-phenyloxiran-2-ylidene]methanolate?
The canonical SMILES for (Z)-ethoxy-[(3S)-3-phenyloxiran-2-ylidene]methanolate is CCO/C([O-])=C1\O[C@H]1c1ccccc1.
What is the InChIKey of (Z)-ethoxy-[(3S)-3-phenyloxiran-2-ylidene]methanolate?
The InChIKey is XIALVAPMDQJAHW-BLUPIXKYSA-M. The full InChI is InChI=1S/C11H12O3/c1-2-13-11(12)10-9(14-10)8-6-4-3-5-7-8/h3-7,9,12H,2H2,1H3/p-1/b11-10-/t9-/m0/s1.
What are the key properties of (Z)-ethoxy-[(3S)-3-phenyloxiran-2-ylidene]methanolate?
(Z)-ethoxy-[(3S)-3-phenyloxiran-2-ylidene]methanolate has a molecular weight of 191.21 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-ethoxy-[(3S)-3-phenyloxiran-2-ylidene]methanolate is sourced from PubChem (CID 177408225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).