1-O-ethyl 4-O-methyl 2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]butanedioate

C13H20O4 — CID 58501782

IUPAC1-O-ethyl 4-O-methyl 2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]butanedioate
SMILESCCOC(=O)C(CC(=O)OC)C1C[C@@H]2C[C@@H]2C1
InChIInChI=1S/C13H20O4/c1-3-17-13(15)11(7-12(14)16-2)10-5-8-4-9(8)6-10/h8-11H,3-7H2,1-2H3/t8-,9+,10?,11?
InChIKeyQWDYEKJEWHEKOB-IXBNRNDTSA-N
MW240.30 g/mol
LogP1.77
Rot. Bonds5

About 1-O-ethyl 4-O-methyl 2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]butanedioate

1-O-ethyl 4-O-methyl 2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]butanedioate (PubChem CID 58501782) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is 1-O-ethyl 4-O-methyl 2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]butanedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-methyl 2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]butanedioate
PubChem CID58501782
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name1-O-ethyl 4-O-methyl 2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]butanedioate
SMILESCCOC(=O)C(CC(=O)OC)C1C[C@@H]2C[C@@H]2C1
InChIInChI=1S/C13H20O4/c1-3-17-13(15)11(7-12(14)16-2)10-5-8-4-9(8)6-10/h8-11H,3-7H2,1-2H3/t8-,9+,10?,11?
InChIKeyQWDYEKJEWHEKOB-IXBNRNDTSA-N
XLogP1.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-methyl 2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]butanedioate?
The IUPAC name of 1-O-ethyl 4-O-methyl 2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]butanedioate (CID 58501782) is 1-O-ethyl 4-O-methyl 2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]butanedioate.
What is the SMILES notation for 1-O-ethyl 4-O-methyl 2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]butanedioate?
The canonical SMILES for 1-O-ethyl 4-O-methyl 2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]butanedioate is CCOC(=O)C(CC(=O)OC)C1C[C@@H]2C[C@@H]2C1.
What is the InChIKey of 1-O-ethyl 4-O-methyl 2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]butanedioate?
The InChIKey is QWDYEKJEWHEKOB-IXBNRNDTSA-N. The full InChI is InChI=1S/C13H20O4/c1-3-17-13(15)11(7-12(14)16-2)10-5-8-4-9(8)6-10/h8-11H,3-7H2,1-2H3/t8-,9+,10?,11?.
What are the key properties of 1-O-ethyl 4-O-methyl 2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]butanedioate?
1-O-ethyl 4-O-methyl 2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]butanedioate has a molecular weight of 240.30 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-methyl 2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]butanedioate is sourced from PubChem (CID 58501782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).