(1S,1aS,6bR)-5-fluoro-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid

C10H7FO3 — CID 170903944

IUPAC(1S,1aS,6bR)-5-fluoro-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2Oc3ccc(F)cc3[C@H]21
InChIInChI=1S/C10H7FO3/c11-4-1-2-6-5(3-4)7-8(10(12)13)9(7)14-6/h1-3,7-9H,(H,12,13)/t7-,8-,9-/m0/s1
InChIKeyOPUCPJDTLGICHB-CIUDSAMLSA-N
MW194.16 g/mol
LogP1.38
Rot. Bonds1

About (1S,1aS,6bR)-5-fluoro-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid

(1S,1aS,6bR)-5-fluoro-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid (PubChem CID 170903944) has the molecular formula C10H7FO3 and a molecular weight of 194.16 g/mol. Its IUPAC name is (1S,1aS,6bR)-5-fluoro-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid.

Molecular Properties

Compound Name(1S,1aS,6bR)-5-fluoro-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
PubChem CID170903944
Molecular FormulaC10H7FO3
Molecular Weight194.16 g/mol
Exact Mass194.04
IUPAC Name(1S,1aS,6bR)-5-fluoro-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2Oc3ccc(F)cc3[C@H]21
InChIInChI=1S/C10H7FO3/c11-4-1-2-6-5(3-4)7-8(10(12)13)9(7)14-6/h1-3,7-9H,(H,12,13)/t7-,8-,9-/m0/s1
InChIKeyOPUCPJDTLGICHB-CIUDSAMLSA-N
XLogP1.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.16
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,1aS,6bR)-5-fluoro-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid?
The IUPAC name of (1S,1aS,6bR)-5-fluoro-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid (CID 170903944) is (1S,1aS,6bR)-5-fluoro-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid.
What is the SMILES notation for (1S,1aS,6bR)-5-fluoro-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid?
The canonical SMILES for (1S,1aS,6bR)-5-fluoro-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid is O=C(O)[C@@H]1[C@H]2Oc3ccc(F)cc3[C@H]21.
What is the InChIKey of (1S,1aS,6bR)-5-fluoro-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid?
The InChIKey is OPUCPJDTLGICHB-CIUDSAMLSA-N. The full InChI is InChI=1S/C10H7FO3/c11-4-1-2-6-5(3-4)7-8(10(12)13)9(7)14-6/h1-3,7-9H,(H,12,13)/t7-,8-,9-/m0/s1.
What are the key properties of (1S,1aS,6bR)-5-fluoro-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid?
(1S,1aS,6bR)-5-fluoro-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid has a molecular weight of 194.16 g/mol, XLogP of 1.38, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,1aS,6bR)-5-fluoro-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid is sourced from PubChem (CID 170903944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).