cis-ethyl (1S,2S)-1,2-bis(hydroxymethyl)cyclopropane-1-carboxylate

C8H14O4 — CID 10844964

IUPACcis-ethyl (1S,2S)-1,2-bis(hydroxymethyl)cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@]1(CO)C[C@@H]1CO
InChIInChI=1S/C8H14O4/c1-2-12-7(11)8(5-10)3-6(8)4-9/h6,9-10H,2-5H2,1H3/t6-,8-/m1/s1
InChIKeyQWJMMXIAENUVEY-HTRCEHHLSA-N
MW174.20 g/mol
LogP-0.46
Rot. Bonds4

About cis-ethyl (1S,2S)-1,2-bis(hydroxymethyl)cyclopropane-1-carboxylate

cis-ethyl (1S,2S)-1,2-bis(hydroxymethyl)cyclopropane-1-carboxylate (PubChem CID 10844964) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is cis-ethyl (1S,2S)-1,2-bis(hydroxymethyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1S,2S)-1,2-bis(hydroxymethyl)cyclopropane-1-carboxylate
PubChem CID10844964
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Namecis-ethyl (1S,2S)-1,2-bis(hydroxymethyl)cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@]1(CO)C[C@@H]1CO
InChIInChI=1S/C8H14O4/c1-2-12-7(11)8(5-10)3-6(8)4-9/h6,9-10H,2-5H2,1H3/t6-,8-/m1/s1
InChIKeyQWJMMXIAENUVEY-HTRCEHHLSA-N
XLogP-0.46
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1S,2S)-1,2-bis(hydroxymethyl)cyclopropane-1-carboxylate?
The IUPAC name of cis-ethyl (1S,2S)-1,2-bis(hydroxymethyl)cyclopropane-1-carboxylate (CID 10844964) is cis-ethyl (1S,2S)-1,2-bis(hydroxymethyl)cyclopropane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1S,2S)-1,2-bis(hydroxymethyl)cyclopropane-1-carboxylate?
The canonical SMILES for cis-ethyl (1S,2S)-1,2-bis(hydroxymethyl)cyclopropane-1-carboxylate is CCOC(=O)[C@@]1(CO)C[C@@H]1CO.
What is the InChIKey of cis-ethyl (1S,2S)-1,2-bis(hydroxymethyl)cyclopropane-1-carboxylate?
The InChIKey is QWJMMXIAENUVEY-HTRCEHHLSA-N. The full InChI is InChI=1S/C8H14O4/c1-2-12-7(11)8(5-10)3-6(8)4-9/h6,9-10H,2-5H2,1H3/t6-,8-/m1/s1.
What are the key properties of cis-ethyl (1S,2S)-1,2-bis(hydroxymethyl)cyclopropane-1-carboxylate?
cis-ethyl (1S,2S)-1,2-bis(hydroxymethyl)cyclopropane-1-carboxylate has a molecular weight of 174.20 g/mol, XLogP of -0.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1S,2S)-1,2-bis(hydroxymethyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 10844964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).