ethyl (1S,5R,6R)-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate

C9H12O4 — CID 11694013

IUPACethyl (1S,5R,6R)-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate
SMILESCCOC(=O)C1=C[C@@H](O)[C@H]2O[C@H]2C1
InChIInChI=1S/C9H12O4/c1-2-12-9(11)5-3-6(10)8-7(4-5)13-8/h3,6-8,10H,2,4H2,1H3/t6-,7+,8-/m1/s1
InChIKeyUAFHUMBBORXHIV-GJMOJQLCSA-N
MW184.19 g/mol
LogP0.01
Rot. Bonds2

About ethyl (1S,5R,6R)-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate

ethyl (1S,5R,6R)-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate (PubChem CID 11694013) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is ethyl (1S,5R,6R)-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate.

Molecular Properties

Compound Nameethyl (1S,5R,6R)-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate
PubChem CID11694013
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Nameethyl (1S,5R,6R)-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate
SMILESCCOC(=O)C1=C[C@@H](O)[C@H]2O[C@H]2C1
InChIInChI=1S/C9H12O4/c1-2-12-9(11)5-3-6(10)8-7(4-5)13-8/h3,6-8,10H,2,4H2,1H3/t6-,7+,8-/m1/s1
InChIKeyUAFHUMBBORXHIV-GJMOJQLCSA-N
XLogP0.01
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 10632002
ethyl (3S,4R,5S)-4-acetamido-5-amino-3-hydroxycyclohexene-1-carboxylate
CID 175674417
methyl (3aR,7aS)-2,2-diethyl-7-hydroxy-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
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ethyl (1S,5S,6S)-5-hydroxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate
CID 62706913
ethyl (3R)-4,5-diazido-3-hydroxycyclohexene-1-carboxylate
CID 139417088
ethyl (3R,4R,5R)-4-amino-5-hydroxy-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 90369391
methyl (1S,5R,6S)-5-pentan-3-yloxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate
CID 66524789
ethyl 2-hydroxy-3,4-dihydro-2H-pyran-5-carboxylate
CID 130127330
diethyl 3-oxatricyclo[3.2.1.02,4]oct-6-ene-6,7-dicarboxylate
CID 14200253
ethyl (3aR,7R)-2,2-dimethyl-7-methylsulfonyloxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 59869335
ethyl 2-prop-1-en-2-yl-2,3-dihydrofuran-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,5R,6R)-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate?
The IUPAC name of ethyl (1S,5R,6R)-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate (CID 11694013) is ethyl (1S,5R,6R)-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate.
What is the SMILES notation for ethyl (1S,5R,6R)-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate?
The canonical SMILES for ethyl (1S,5R,6R)-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate is CCOC(=O)C1=C[C@@H](O)[C@H]2O[C@H]2C1.
What is the InChIKey of ethyl (1S,5R,6R)-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate?
The InChIKey is UAFHUMBBORXHIV-GJMOJQLCSA-N. The full InChI is InChI=1S/C9H12O4/c1-2-12-9(11)5-3-6(10)8-7(4-5)13-8/h3,6-8,10H,2,4H2,1H3/t6-,7+,8-/m1/s1.
What are the key properties of ethyl (1S,5R,6R)-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate?
ethyl (1S,5R,6R)-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate has a molecular weight of 184.19 g/mol, XLogP of 0.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,5R,6R)-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate is sourced from PubChem (CID 11694013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).