methyl (2R,3S)-2,3-bis(ethenyl)-3-methoxyoxirane-2-carboxylate

C9H12O4 — CID 139247375

IUPACmethyl (2R,3S)-2,3-bis(ethenyl)-3-methoxyoxirane-2-carboxylate
SMILESC=C[C@]1(OC)O[C@@]1(C=C)C(=O)OC
InChIInChI=1S/C9H12O4/c1-5-8(7(10)11-3)9(6-2,12-4)13-8/h5-6H,1-2H2,3-4H3/t8-,9-/m0/s1
InChIKeyIISCTXGWHWWHIK-IUCAKERBSA-N
MW184.19 g/mol
LogP0.64
Rot. Bonds4

About methyl (2R,3S)-2,3-bis(ethenyl)-3-methoxyoxirane-2-carboxylate

methyl (2R,3S)-2,3-bis(ethenyl)-3-methoxyoxirane-2-carboxylate (PubChem CID 139247375) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is methyl (2R,3S)-2,3-bis(ethenyl)-3-methoxyoxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-2,3-bis(ethenyl)-3-methoxyoxirane-2-carboxylate
PubChem CID139247375
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Namemethyl (2R,3S)-2,3-bis(ethenyl)-3-methoxyoxirane-2-carboxylate
SMILESC=C[C@]1(OC)O[C@@]1(C=C)C(=O)OC
InChIInChI=1S/C9H12O4/c1-5-8(7(10)11-3)9(6-2,12-4)13-8/h5-6H,1-2H2,3-4H3/t8-,9-/m0/s1
InChIKeyIISCTXGWHWWHIK-IUCAKERBSA-N
XLogP0.64
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2,3-bis(ethenyl)-3-methyloxirane-2-carboxylate
CID 134995964
methyl (2R,3S)-2,3-bis(ethenyl)-3-methyloxirane-2-carboxylate
CID 139247377
Methyl 3,3-bis(ethenyl)oxirane-2-carboxylate
CID 22975835
methyl (4R,5R)-5-ethenyl-2,2,4-trimethyl-1,3-dioxolane-4-carboxylate
CID 11052629
methyl (2S,3S)-2,3-bis(ethenyl)-3-methoxyoxirane-2-carboxylate
CID 102443624

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-2,3-bis(ethenyl)-3-methoxyoxirane-2-carboxylate?
The IUPAC name of methyl (2R,3S)-2,3-bis(ethenyl)-3-methoxyoxirane-2-carboxylate (CID 139247375) is methyl (2R,3S)-2,3-bis(ethenyl)-3-methoxyoxirane-2-carboxylate.
What is the SMILES notation for methyl (2R,3S)-2,3-bis(ethenyl)-3-methoxyoxirane-2-carboxylate?
The canonical SMILES for methyl (2R,3S)-2,3-bis(ethenyl)-3-methoxyoxirane-2-carboxylate is C=C[C@]1(OC)O[C@@]1(C=C)C(=O)OC.
What is the InChIKey of methyl (2R,3S)-2,3-bis(ethenyl)-3-methoxyoxirane-2-carboxylate?
The InChIKey is IISCTXGWHWWHIK-IUCAKERBSA-N. The full InChI is InChI=1S/C9H12O4/c1-5-8(7(10)11-3)9(6-2,12-4)13-8/h5-6H,1-2H2,3-4H3/t8-,9-/m0/s1.
What are the key properties of methyl (2R,3S)-2,3-bis(ethenyl)-3-methoxyoxirane-2-carboxylate?
methyl (2R,3S)-2,3-bis(ethenyl)-3-methoxyoxirane-2-carboxylate has a molecular weight of 184.19 g/mol, XLogP of 0.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-2,3-bis(ethenyl)-3-methoxyoxirane-2-carboxylate is sourced from PubChem (CID 139247375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).