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

C16H17ClO4 — CID 18601313

IUPACethyl 2-[[(3aR,8bR)-7-chloro-3a,8b-dihydro-3H-cyclopenta[b][1]benzofuran-5-yl]methoxy]acetate
SMILESCCOC(=O)COCc1cc(Cl)cc2c1O[C@@H]1CC=C[C@H]21
InChIInChI=1S/C16H17ClO4/c1-2-20-15(18)9-19-8-10-6-11(17)7-13-12-4-3-5-14(12)21-16(10)13/h3-4,6-7,12,14H,2,5,8-9H2,1H3/t12-,14-/m1/s1
InChIKeyLASSVSFOHRBCEV-TZMCWYRMSA-N
MW308.76 g/mol
LogP3.22
Rot. Bonds5

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

ethyl 2-[[(3aR,8bR)-7-chloro-3a,8b-dihydro-3H-cyclopenta[b][1]benzofuran-5-yl]methoxy]acetate (PubChem CID 18601313) has the molecular formula C16H17ClO4 and a molecular weight of 308.76 g/mol. Its IUPAC name is ethyl 2-[[(3aR,8bR)-7-chloro-3a,8b-dihydro-3H-cyclopenta[b][1]benzofuran-5-yl]methoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[[(3aR,8bR)-7-chloro-3a,8b-dihydro-3H-cyclopenta[b][1]benzofuran-5-yl]methoxy]acetate
PubChem CID18601313
Molecular FormulaC16H17ClO4
Molecular Weight308.76 g/mol
Exact Mass308.08
IUPAC Nameethyl 2-[[(3aR,8bR)-7-chloro-3a,8b-dihydro-3H-cyclopenta[b][1]benzofuran-5-yl]methoxy]acetate
SMILESCCOC(=O)COCc1cc(Cl)cc2c1O[C@@H]1CC=C[C@H]21
InChIInChI=1S/C16H17ClO4/c1-2-20-15(18)9-19-8-10-6-11(17)7-13-12-4-3-5-14(12)21-16(10)13/h3-4,6-7,12,14H,2,5,8-9H2,1H3/t12-,14-/m1/s1
InChIKeyLASSVSFOHRBCEV-TZMCWYRMSA-N
XLogP3.22
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.76
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethyl 2-[[(3aR,8bR)-7-chloro-3a,8b-dihydro-3H-cyclopenta[b][1]benzofuran-5-yl]methoxy]acetate?
The IUPAC name of ethyl 2-[[(3aR,8bR)-7-chloro-3a,8b-dihydro-3H-cyclopenta[b][1]benzofuran-5-yl]methoxy]acetate (CID 18601313) is ethyl 2-[[(3aR,8bR)-7-chloro-3a,8b-dihydro-3H-cyclopenta[b][1]benzofuran-5-yl]methoxy]acetate.
What is the SMILES notation for ethyl 2-[[(3aR,8bR)-7-chloro-3a,8b-dihydro-3H-cyclopenta[b][1]benzofuran-5-yl]methoxy]acetate?
The canonical SMILES for ethyl 2-[[(3aR,8bR)-7-chloro-3a,8b-dihydro-3H-cyclopenta[b][1]benzofuran-5-yl]methoxy]acetate is CCOC(=O)COCc1cc(Cl)cc2c1O[C@@H]1CC=C[C@H]21.
What is the InChIKey of ethyl 2-[[(3aR,8bR)-7-chloro-3a,8b-dihydro-3H-cyclopenta[b][1]benzofuran-5-yl]methoxy]acetate?
The InChIKey is LASSVSFOHRBCEV-TZMCWYRMSA-N. The full InChI is InChI=1S/C16H17ClO4/c1-2-20-15(18)9-19-8-10-6-11(17)7-13-12-4-3-5-14(12)21-16(10)13/h3-4,6-7,12,14H,2,5,8-9H2,1H3/t12-,14-/m1/s1.
What are the key properties of ethyl 2-[[(3aR,8bR)-7-chloro-3a,8b-dihydro-3H-cyclopenta[b][1]benzofuran-5-yl]methoxy]acetate?
ethyl 2-[[(3aR,8bR)-7-chloro-3a,8b-dihydro-3H-cyclopenta[b][1]benzofuran-5-yl]methoxy]acetate has a molecular weight of 308.76 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(3aR,8bR)-7-chloro-3a,8b-dihydro-3H-cyclopenta[b][1]benzofuran-5-yl]methoxy]acetate is sourced from PubChem (CID 18601313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).