ethyl (1S,1aS,6bR)-5-chloro-3-(hydroxymethyl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate

C13H13ClO4 — CID 118190811

IUPACethyl (1S,1aS,6bR)-5-chloro-3-(hydroxymethyl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2Oc3c(CO)cc(Cl)cc3[C@H]21
InChIInChI=1S/C13H13ClO4/c1-2-17-13(16)10-9-8-4-7(14)3-6(5-15)11(8)18-12(9)10/h3-4,9-10,12,15H,2,5H2,1H3/t9-,10-,12-/m0/s1
InChIKeyBOAQXNCKYOYHKB-NHCYSSNCSA-N
MW268.70 g/mol
LogP1.87
Rot. Bonds3

About ethyl (1S,1aS,6bR)-5-chloro-3-(hydroxymethyl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate

ethyl (1S,1aS,6bR)-5-chloro-3-(hydroxymethyl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate (PubChem CID 118190811) has the molecular formula C13H13ClO4 and a molecular weight of 268.70 g/mol. Its IUPAC name is ethyl (1S,1aS,6bR)-5-chloro-3-(hydroxymethyl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,1aS,6bR)-5-chloro-3-(hydroxymethyl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate
PubChem CID118190811
Molecular FormulaC13H13ClO4
Molecular Weight268.70 g/mol
Exact Mass268.05
IUPAC Nameethyl (1S,1aS,6bR)-5-chloro-3-(hydroxymethyl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2Oc3c(CO)cc(Cl)cc3[C@H]21
InChIInChI=1S/C13H13ClO4/c1-2-17-13(16)10-9-8-4-7(14)3-6(5-15)11(8)18-12(9)10/h3-4,9-10,12,15H,2,5H2,1H3/t9-,10-,12-/m0/s1
InChIKeyBOAQXNCKYOYHKB-NHCYSSNCSA-N
XLogP1.87
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,1aS,6bR)-5-chloro-3-(hydroxymethyl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate?
The IUPAC name of ethyl (1S,1aS,6bR)-5-chloro-3-(hydroxymethyl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate (CID 118190811) is ethyl (1S,1aS,6bR)-5-chloro-3-(hydroxymethyl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate.
What is the SMILES notation for ethyl (1S,1aS,6bR)-5-chloro-3-(hydroxymethyl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate?
The canonical SMILES for ethyl (1S,1aS,6bR)-5-chloro-3-(hydroxymethyl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate is CCOC(=O)[C@@H]1[C@H]2Oc3c(CO)cc(Cl)cc3[C@H]21.
What is the InChIKey of ethyl (1S,1aS,6bR)-5-chloro-3-(hydroxymethyl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate?
The InChIKey is BOAQXNCKYOYHKB-NHCYSSNCSA-N. The full InChI is InChI=1S/C13H13ClO4/c1-2-17-13(16)10-9-8-4-7(14)3-6(5-15)11(8)18-12(9)10/h3-4,9-10,12,15H,2,5H2,1H3/t9-,10-,12-/m0/s1.
What are the key properties of ethyl (1S,1aS,6bR)-5-chloro-3-(hydroxymethyl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate?
ethyl (1S,1aS,6bR)-5-chloro-3-(hydroxymethyl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate has a molecular weight of 268.70 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,1aS,6bR)-5-chloro-3-(hydroxymethyl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate is sourced from PubChem (CID 118190811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).