2-[[(3aR,8bR)-7-chloro-3a,8b-dihydro-3H-cyclopenta[b][1]benzofuran-5-yl]methoxy]acetic acid

C14H13ClO4 — CID 18601293

IUPAC2-[[(3aR,8bR)-7-chloro-3a,8b-dihydro-3H-cyclopenta[b][1]benzofuran-5-yl]methoxy]acetic acid
SMILESO=C(O)COCc1cc(Cl)cc2c1O[C@@H]1CC=C[C@H]21
InChIInChI=1S/C14H13ClO4/c15-9-4-8(6-18-7-13(16)17)14-11(5-9)10-2-1-3-12(10)19-14/h1-2,4-5,10,12H,3,6-7H2,(H,16,17)/t10-,12-/m1/s1
InChIKeyIKORDSDPIKKNKM-ZYHUDNBSSA-N
MW280.71 g/mol
LogP2.75
Rot. Bonds4

About 2-[[(3aR,8bR)-7-chloro-3a,8b-dihydro-3H-cyclopenta[b][1]benzofuran-5-yl]methoxy]acetic acid

2-[[(3aR,8bR)-7-chloro-3a,8b-dihydro-3H-cyclopenta[b][1]benzofuran-5-yl]methoxy]acetic acid (PubChem CID 18601293) has the molecular formula C14H13ClO4 and a molecular weight of 280.71 g/mol. Its IUPAC name is 2-[[(3aR,8bR)-7-chloro-3a,8b-dihydro-3H-cyclopenta[b][1]benzofuran-5-yl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[(3aR,8bR)-7-chloro-3a,8b-dihydro-3H-cyclopenta[b][1]benzofuran-5-yl]methoxy]acetic acid
PubChem CID18601293
Molecular FormulaC14H13ClO4
Molecular Weight280.71 g/mol
Exact Mass280.05
IUPAC Name2-[[(3aR,8bR)-7-chloro-3a,8b-dihydro-3H-cyclopenta[b][1]benzofuran-5-yl]methoxy]acetic acid
SMILESO=C(O)COCc1cc(Cl)cc2c1O[C@@H]1CC=C[C@H]21
InChIInChI=1S/C14H13ClO4/c15-9-4-8(6-18-7-13(16)17)14-11(5-9)10-2-1-3-12(10)19-14/h1-2,4-5,10,12H,3,6-7H2,(H,16,17)/t10-,12-/m1/s1
InChIKeyIKORDSDPIKKNKM-ZYHUDNBSSA-N
XLogP2.75
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3aR,8bR)-7-chloro-3a,8b-dihydro-3H-cyclopenta[b][1]benzofuran-5-yl]methoxy]acetic acid?
The IUPAC name of 2-[[(3aR,8bR)-7-chloro-3a,8b-dihydro-3H-cyclopenta[b][1]benzofuran-5-yl]methoxy]acetic acid (CID 18601293) is 2-[[(3aR,8bR)-7-chloro-3a,8b-dihydro-3H-cyclopenta[b][1]benzofuran-5-yl]methoxy]acetic acid.
What is the SMILES notation for 2-[[(3aR,8bR)-7-chloro-3a,8b-dihydro-3H-cyclopenta[b][1]benzofuran-5-yl]methoxy]acetic acid?
The canonical SMILES for 2-[[(3aR,8bR)-7-chloro-3a,8b-dihydro-3H-cyclopenta[b][1]benzofuran-5-yl]methoxy]acetic acid is O=C(O)COCc1cc(Cl)cc2c1O[C@@H]1CC=C[C@H]21.
What is the InChIKey of 2-[[(3aR,8bR)-7-chloro-3a,8b-dihydro-3H-cyclopenta[b][1]benzofuran-5-yl]methoxy]acetic acid?
The InChIKey is IKORDSDPIKKNKM-ZYHUDNBSSA-N. The full InChI is InChI=1S/C14H13ClO4/c15-9-4-8(6-18-7-13(16)17)14-11(5-9)10-2-1-3-12(10)19-14/h1-2,4-5,10,12H,3,6-7H2,(H,16,17)/t10-,12-/m1/s1.
What are the key properties of 2-[[(3aR,8bR)-7-chloro-3a,8b-dihydro-3H-cyclopenta[b][1]benzofuran-5-yl]methoxy]acetic acid?
2-[[(3aR,8bR)-7-chloro-3a,8b-dihydro-3H-cyclopenta[b][1]benzofuran-5-yl]methoxy]acetic acid has a molecular weight of 280.71 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aR,8bR)-7-chloro-3a,8b-dihydro-3H-cyclopenta[b][1]benzofuran-5-yl]methoxy]acetic acid is sourced from PubChem (CID 18601293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).