ethyl (3aR,8bS)-3a-hydroxy-6-methoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-8b-carboxylate

C15H18O5 — CID 102289583

IUPACethyl (3aR,8bS)-3a-hydroxy-6-methoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-8b-carboxylate
SMILESCCOC(=O)[C@]12CCC[C@@]1(O)Oc1cc(OC)ccc12
InChIInChI=1S/C15H18O5/c1-3-19-13(16)14-7-4-8-15(14,17)20-12-9-10(18-2)5-6-11(12)14/h5-6,9,17H,3-4,7-8H2,1-2H3/t14-,15-/m1/s1
InChIKeyDIRFGYXNNFQDTN-HUUCEWRRSA-N
MW278.30 g/mol
LogP1.76
Rot. Bonds3

About ethyl (3aR,8bS)-3a-hydroxy-6-methoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-8b-carboxylate

ethyl (3aR,8bS)-3a-hydroxy-6-methoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-8b-carboxylate (PubChem CID 102289583) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is ethyl (3aR,8bS)-3a-hydroxy-6-methoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-8b-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,8bS)-3a-hydroxy-6-methoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-8b-carboxylate
PubChem CID102289583
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Nameethyl (3aR,8bS)-3a-hydroxy-6-methoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-8b-carboxylate
SMILESCCOC(=O)[C@]12CCC[C@@]1(O)Oc1cc(OC)ccc12
InChIInChI=1S/C15H18O5/c1-3-19-13(16)14-7-4-8-15(14,17)20-12-9-10(18-2)5-6-11(12)14/h5-6,9,17H,3-4,7-8H2,1-2H3/t14-,15-/m1/s1
InChIKeyDIRFGYXNNFQDTN-HUUCEWRRSA-N
XLogP1.76
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (3aR,8bS)-3a-hydroxy-6-methoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-8b-carboxylate with MolForge

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Related Compounds

ethyl (5aR,9aS)-2-bromo-5a-hydroxy-6,7,8,9-tetrahydrodibenzofuran-9a-carboxylate
CID 132524633
diethyl 6-methoxy-3-(2-oxopropyl)-3H-1-benzofuran-2,2-dicarboxylate
CID 53495456
ethyl (4R)-2-tert-butyl-3-formyl-4-hydroxy-7-methoxychromene-4-carboxylate
CID 102052186
ethyl 2'-ethyl-7-methoxyspiro[2,3-dihydro-1H-naphthalene-4,3'-oxirane]-2'-carboxylate
CID 79303995
ethyl (2R)-2-amino-5-methoxy-1,3-dihydroindene-2-carboxylate
CID 45112147
ethyl 2-(6-methoxy-1-methyl-3,4-dihydro-2H-naphthalen-1-yl)acetate
CID 101340155
ethyl 2-(4-methoxyphenyl)oxane-2-carboxylate
CID 142504241
ethyl (4R)-7-methoxy-3'-methylspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxylate
CID 139426939
ethyl 2-(1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl)butanoate
CID 62394893
ethyl 2-(3-methoxyphenyl)oxirane-2-carboxylate
CID 174756675
ethyl (2S)-2-chloro-7-methoxy-1-oxo-3,4-dihydronaphthalene-2-carboxylate
CID 101498334
ethyl 2-(1-hydroxy-7-methoxy-3,4-dihydro-2H-naphthalen-1-yl)propanoate
CID 70809295

Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,8bS)-3a-hydroxy-6-methoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-8b-carboxylate?
The IUPAC name of ethyl (3aR,8bS)-3a-hydroxy-6-methoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-8b-carboxylate (CID 102289583) is ethyl (3aR,8bS)-3a-hydroxy-6-methoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-8b-carboxylate.
What is the SMILES notation for ethyl (3aR,8bS)-3a-hydroxy-6-methoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-8b-carboxylate?
The canonical SMILES for ethyl (3aR,8bS)-3a-hydroxy-6-methoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-8b-carboxylate is CCOC(=O)[C@]12CCC[C@@]1(O)Oc1cc(OC)ccc12.
What is the InChIKey of ethyl (3aR,8bS)-3a-hydroxy-6-methoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-8b-carboxylate?
The InChIKey is DIRFGYXNNFQDTN-HUUCEWRRSA-N. The full InChI is InChI=1S/C15H18O5/c1-3-19-13(16)14-7-4-8-15(14,17)20-12-9-10(18-2)5-6-11(12)14/h5-6,9,17H,3-4,7-8H2,1-2H3/t14-,15-/m1/s1.
What are the key properties of ethyl (3aR,8bS)-3a-hydroxy-6-methoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-8b-carboxylate?
ethyl (3aR,8bS)-3a-hydroxy-6-methoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-8b-carboxylate has a molecular weight of 278.30 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,8bS)-3a-hydroxy-6-methoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-8b-carboxylate is sourced from PubChem (CID 102289583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).