[3-(oxirane-2-carbonyloxy)-5-[(2R)-oxirane-2-carbonyl]oxyphenyl] oxirane-2-carboxylate

C15H12O9 — CID 176986856

IUPAC[3-(oxirane-2-carbonyloxy)-5-[(2R)-oxirane-2-carbonyl]oxyphenyl] oxirane-2-carboxylate
SMILESO=C(Oc1cc(OC(=O)C2CO2)cc(OC(=O)[C@H]2CO2)c1)C1CO1
InChIInChI=1S/C15H12O9/c16-13(10-4-19-10)22-7-1-8(23-14(17)11-5-20-11)3-9(2-7)24-15(18)12-6-21-12/h1-3,10-12H,4-6H2/t10-,11?,12?/m1/s1
InChIKeySILPQADZOZUBBL-VOMCLLRMSA-N
MW336.25 g/mol
LogP-0.40
Rot. Bonds6

About [3-(oxirane-2-carbonyloxy)-5-[(2R)-oxirane-2-carbonyl]oxyphenyl] oxirane-2-carboxylate

[3-(oxirane-2-carbonyloxy)-5-[(2R)-oxirane-2-carbonyl]oxyphenyl] oxirane-2-carboxylate (PubChem CID 176986856) has the molecular formula C15H12O9 and a molecular weight of 336.25 g/mol. Its IUPAC name is [3-(oxirane-2-carbonyloxy)-5-[(2R)-oxirane-2-carbonyl]oxyphenyl] oxirane-2-carboxylate.

Molecular Properties

Compound Name[3-(oxirane-2-carbonyloxy)-5-[(2R)-oxirane-2-carbonyl]oxyphenyl] oxirane-2-carboxylate
PubChem CID176986856
Molecular FormulaC15H12O9
Molecular Weight336.25 g/mol
Exact Mass336.05
IUPAC Name[3-(oxirane-2-carbonyloxy)-5-[(2R)-oxirane-2-carbonyl]oxyphenyl] oxirane-2-carboxylate
SMILESO=C(Oc1cc(OC(=O)C2CO2)cc(OC(=O)[C@H]2CO2)c1)C1CO1
InChIInChI=1S/C15H12O9/c16-13(10-4-19-10)22-7-1-8(23-14(17)11-5-20-11)3-9(2-7)24-15(18)12-6-21-12/h1-3,10-12H,4-6H2/t10-,11?,12?/m1/s1
InChIKeySILPQADZOZUBBL-VOMCLLRMSA-N
XLogP-0.40
TPSA116.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.25
LogP ≤ 5-0.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(oxirane-2-carbonyloxy)-5-[(2R)-oxirane-2-carbonyl]oxyphenyl] oxirane-2-carboxylate?
The IUPAC name of [3-(oxirane-2-carbonyloxy)-5-[(2R)-oxirane-2-carbonyl]oxyphenyl] oxirane-2-carboxylate (CID 176986856) is [3-(oxirane-2-carbonyloxy)-5-[(2R)-oxirane-2-carbonyl]oxyphenyl] oxirane-2-carboxylate.
What is the SMILES notation for [3-(oxirane-2-carbonyloxy)-5-[(2R)-oxirane-2-carbonyl]oxyphenyl] oxirane-2-carboxylate?
The canonical SMILES for [3-(oxirane-2-carbonyloxy)-5-[(2R)-oxirane-2-carbonyl]oxyphenyl] oxirane-2-carboxylate is O=C(Oc1cc(OC(=O)C2CO2)cc(OC(=O)[C@H]2CO2)c1)C1CO1.
What is the InChIKey of [3-(oxirane-2-carbonyloxy)-5-[(2R)-oxirane-2-carbonyl]oxyphenyl] oxirane-2-carboxylate?
The InChIKey is SILPQADZOZUBBL-VOMCLLRMSA-N. The full InChI is InChI=1S/C15H12O9/c16-13(10-4-19-10)22-7-1-8(23-14(17)11-5-20-11)3-9(2-7)24-15(18)12-6-21-12/h1-3,10-12H,4-6H2/t10-,11?,12?/m1/s1.
What are the key properties of [3-(oxirane-2-carbonyloxy)-5-[(2R)-oxirane-2-carbonyl]oxyphenyl] oxirane-2-carboxylate?
[3-(oxirane-2-carbonyloxy)-5-[(2R)-oxirane-2-carbonyl]oxyphenyl] oxirane-2-carboxylate has a molecular weight of 336.25 g/mol, XLogP of -0.40, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(oxirane-2-carbonyloxy)-5-[(2R)-oxirane-2-carbonyl]oxyphenyl] oxirane-2-carboxylate is sourced from PubChem (CID 176986856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).