cyclohexyl 2,3-dihydroxyoxirane-2-carboxylate

C9H14O5 — CID 19021041

IUPACcyclohexyl 2,3-dihydroxyoxirane-2-carboxylate
SMILESO=C(OC1CCCCC1)C1(O)OC1O
InChIInChI=1S/C9H14O5/c10-7(9(12)8(11)14-9)13-6-4-2-1-3-5-6/h6,8,11-12H,1-5H2
InChIKeyKAOIIUFNELXUSQ-UHFFFAOYSA-N
MW202.21 g/mol
LogP-0.10
Rot. Bonds2

About cyclohexyl 2,3-dihydroxyoxirane-2-carboxylate

cyclohexyl 2,3-dihydroxyoxirane-2-carboxylate (PubChem CID 19021041) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is cyclohexyl 2,3-dihydroxyoxirane-2-carboxylate.

Molecular Properties

Compound Namecyclohexyl 2,3-dihydroxyoxirane-2-carboxylate
PubChem CID19021041
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Namecyclohexyl 2,3-dihydroxyoxirane-2-carboxylate
SMILESO=C(OC1CCCCC1)C1(O)OC1O
InChIInChI=1S/C9H14O5/c10-7(9(12)8(11)14-9)13-6-4-2-1-3-5-6/h6,8,11-12H,1-5H2
InChIKeyKAOIIUFNELXUSQ-UHFFFAOYSA-N
XLogP-0.10
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2,3-dihydroxyoxirane-2-carboxylate?
The IUPAC name of cyclohexyl 2,3-dihydroxyoxirane-2-carboxylate (CID 19021041) is cyclohexyl 2,3-dihydroxyoxirane-2-carboxylate.
What is the SMILES notation for cyclohexyl 2,3-dihydroxyoxirane-2-carboxylate?
The canonical SMILES for cyclohexyl 2,3-dihydroxyoxirane-2-carboxylate is O=C(OC1CCCCC1)C1(O)OC1O.
What is the InChIKey of cyclohexyl 2,3-dihydroxyoxirane-2-carboxylate?
The InChIKey is KAOIIUFNELXUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O5/c10-7(9(12)8(11)14-9)13-6-4-2-1-3-5-6/h6,8,11-12H,1-5H2.
What are the key properties of cyclohexyl 2,3-dihydroxyoxirane-2-carboxylate?
cyclohexyl 2,3-dihydroxyoxirane-2-carboxylate has a molecular weight of 202.21 g/mol, XLogP of -0.10, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2,3-dihydroxyoxirane-2-carboxylate is sourced from PubChem (CID 19021041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).