ethyl (3R,3aS)-3-methoxy-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate

C12H18O4 — CID 135057682

IUPACethyl (3R,3aS)-3-methoxy-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate
SMILESCCOC(=O)C1=C2OC[C@H](OC)[C@@H]2CCC1
InChIInChI=1S/C12H18O4/c1-3-15-12(13)9-6-4-5-8-10(14-2)7-16-11(8)9/h8,10H,3-7H2,1-2H3/t8-,10-/m0/s1
InChIKeyPQBPAHIGLQBRIB-WPRPVWTQSA-N
MW226.27 g/mol
LogP1.65
Rot. Bonds3

About ethyl (3R,3aS)-3-methoxy-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate

ethyl (3R,3aS)-3-methoxy-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate (PubChem CID 135057682) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is ethyl (3R,3aS)-3-methoxy-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate.

Molecular Properties

Compound Nameethyl (3R,3aS)-3-methoxy-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate
PubChem CID135057682
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Nameethyl (3R,3aS)-3-methoxy-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate
SMILESCCOC(=O)C1=C2OC[C@H](OC)[C@@H]2CCC1
InChIInChI=1S/C12H18O4/c1-3-15-12(13)9-6-4-5-8-10(14-2)7-16-11(8)9/h8,10H,3-7H2,1-2H3/t8-,10-/m0/s1
InChIKeyPQBPAHIGLQBRIB-WPRPVWTQSA-N
XLogP1.65
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (3R,3aS)-3-methoxy-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate with MolForge

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Related Compounds

Sedanolide
CID 5018391
Neocnidilide
CID 3083857
Tricholactone
CID 146683654
Sedanolide, (3S,3aS)-
CID 12315453
3-(2-Methylpropyl)-3a,4,5,6-tetrahydro-2-benzofuran-1(3h)-one
CID 111213
Ficipyrone B
CID 139584738
Methyl 2,5-dimethyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate
CID 11148504
Ethyl 2-methyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate
CID 12190395
Sedanolide, (3R,3aR)-
CID 12315452
(3aS)-3-butyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one
CID 5318533
(3S)-3-butyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one
CID 5320063
Diethyl 5-hexyl-1,3,5,6-tetrahydro-2-benzofuran-4,7-dicarboxylate
CID 134941337

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,3aS)-3-methoxy-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate?
The IUPAC name of ethyl (3R,3aS)-3-methoxy-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate (CID 135057682) is ethyl (3R,3aS)-3-methoxy-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate.
What is the SMILES notation for ethyl (3R,3aS)-3-methoxy-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate?
The canonical SMILES for ethyl (3R,3aS)-3-methoxy-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate is CCOC(=O)C1=C2OC[C@H](OC)[C@@H]2CCC1.
What is the InChIKey of ethyl (3R,3aS)-3-methoxy-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate?
The InChIKey is PQBPAHIGLQBRIB-WPRPVWTQSA-N. The full InChI is InChI=1S/C12H18O4/c1-3-15-12(13)9-6-4-5-8-10(14-2)7-16-11(8)9/h8,10H,3-7H2,1-2H3/t8-,10-/m0/s1.
What are the key properties of ethyl (3R,3aS)-3-methoxy-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate?
ethyl (3R,3aS)-3-methoxy-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate has a molecular weight of 226.27 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,3aS)-3-methoxy-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate is sourced from PubChem (CID 135057682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).