trans-diethyl (2R,3R)-2-formyl-3-methylcyclopropane-1,1-dicarboxylate

C11H16O5 — CID 15564239

IUPACtrans-diethyl (2R,3R)-2-formyl-3-methylcyclopropane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@H](C)[C@H]1C=O
InChIInChI=1S/C11H16O5/c1-4-15-9(13)11(10(14)16-5-2)7(3)8(11)6-12/h6-8H,4-5H2,1-3H3/t7-,8-/m1/s1
InChIKeyFJANMSWMJJHKTN-HTQZYQBOSA-N
MW228.24 g/mol
LogP0.56
Rot. Bonds5

About trans-diethyl (2R,3R)-2-formyl-3-methylcyclopropane-1,1-dicarboxylate

trans-diethyl (2R,3R)-2-formyl-3-methylcyclopropane-1,1-dicarboxylate (PubChem CID 15564239) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is trans-diethyl (2R,3R)-2-formyl-3-methylcyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Nametrans-diethyl (2R,3R)-2-formyl-3-methylcyclopropane-1,1-dicarboxylate
PubChem CID15564239
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Nametrans-diethyl (2R,3R)-2-formyl-3-methylcyclopropane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@H](C)[C@H]1C=O
InChIInChI=1S/C11H16O5/c1-4-15-9(13)11(10(14)16-5-2)7(3)8(11)6-12/h6-8H,4-5H2,1-3H3/t7-,8-/m1/s1
InChIKeyFJANMSWMJJHKTN-HTQZYQBOSA-N
XLogP0.56
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-diethyl (2R,3R)-2-formyl-3-methylcyclopropane-1,1-dicarboxylate?
The IUPAC name of trans-diethyl (2R,3R)-2-formyl-3-methylcyclopropane-1,1-dicarboxylate (CID 15564239) is trans-diethyl (2R,3R)-2-formyl-3-methylcyclopropane-1,1-dicarboxylate.
What is the SMILES notation for trans-diethyl (2R,3R)-2-formyl-3-methylcyclopropane-1,1-dicarboxylate?
The canonical SMILES for trans-diethyl (2R,3R)-2-formyl-3-methylcyclopropane-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)[C@H](C)[C@H]1C=O.
What is the InChIKey of trans-diethyl (2R,3R)-2-formyl-3-methylcyclopropane-1,1-dicarboxylate?
The InChIKey is FJANMSWMJJHKTN-HTQZYQBOSA-N. The full InChI is InChI=1S/C11H16O5/c1-4-15-9(13)11(10(14)16-5-2)7(3)8(11)6-12/h6-8H,4-5H2,1-3H3/t7-,8-/m1/s1.
What are the key properties of trans-diethyl (2R,3R)-2-formyl-3-methylcyclopropane-1,1-dicarboxylate?
trans-diethyl (2R,3R)-2-formyl-3-methylcyclopropane-1,1-dicarboxylate has a molecular weight of 228.24 g/mol, XLogP of 0.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-diethyl (2R,3R)-2-formyl-3-methylcyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 15564239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).