ethyl 2-[(1S,4R,4aR,9bS)-9b-(2-ethoxy-2-oxoethyl)-4-hydroxy-6-methoxy-2,3,4,4a-tetrahydro-1H-dibenzofuran-1-yl]acetate

C21H28O7 — CID 24796496

IUPACethyl 2-[(1S,4R,4aR,9bS)-9b-(2-ethoxy-2-oxoethyl)-4-hydroxy-6-methoxy-2,3,4,4a-tetrahydro-1H-dibenzofuran-1-yl]acetate
SMILESCCOC(=O)C[C@@H]1CC[C@@H](O)[C@@H]2Oc3c(OC)cccc3[C@]12CC(=O)OCC
InChIInChI=1S/C21H28O7/c1-4-26-17(23)11-13-9-10-15(22)20-21(13,12-18(24)27-5-2)14-7-6-8-16(25-3)19(14)28-20/h6-8,13,15,20,22H,4-5,9-12H2,1-3H3/t13-,15+,20-,21-/m0/s1
InChIKeyLNTTUJIPJUQEEI-GEOUXAIOSA-N
MW392.45 g/mol
LogP2.37
Rot. Bonds7

About ethyl 2-[(1S,4R,4aR,9bS)-9b-(2-ethoxy-2-oxoethyl)-4-hydroxy-6-methoxy-2,3,4,4a-tetrahydro-1H-dibenzofuran-1-yl]acetate

ethyl 2-[(1S,4R,4aR,9bS)-9b-(2-ethoxy-2-oxoethyl)-4-hydroxy-6-methoxy-2,3,4,4a-tetrahydro-1H-dibenzofuran-1-yl]acetate (PubChem CID 24796496) has the molecular formula C21H28O7 and a molecular weight of 392.45 g/mol. Its IUPAC name is ethyl 2-[(1S,4R,4aR,9bS)-9b-(2-ethoxy-2-oxoethyl)-4-hydroxy-6-methoxy-2,3,4,4a-tetrahydro-1H-dibenzofuran-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S,4R,4aR,9bS)-9b-(2-ethoxy-2-oxoethyl)-4-hydroxy-6-methoxy-2,3,4,4a-tetrahydro-1H-dibenzofuran-1-yl]acetate
PubChem CID24796496
Molecular FormulaC21H28O7
Molecular Weight392.45 g/mol
Exact Mass392.18
IUPAC Nameethyl 2-[(1S,4R,4aR,9bS)-9b-(2-ethoxy-2-oxoethyl)-4-hydroxy-6-methoxy-2,3,4,4a-tetrahydro-1H-dibenzofuran-1-yl]acetate
SMILESCCOC(=O)C[C@@H]1CC[C@@H](O)[C@@H]2Oc3c(OC)cccc3[C@]12CC(=O)OCC
InChIInChI=1S/C21H28O7/c1-4-26-17(23)11-13-9-10-15(22)20-21(13,12-18(24)27-5-2)14-7-6-8-16(25-3)19(14)28-20/h6-8,13,15,20,22H,4-5,9-12H2,1-3H3/t13-,15+,20-,21-/m0/s1
InChIKeyLNTTUJIPJUQEEI-GEOUXAIOSA-N
XLogP2.37
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[(1S,4R,4aR,9bS)-9b-(2-ethoxy-2-oxoethyl)-4-hydroxy-6-methoxy-2,3,4,4a-tetrahydro-1H-dibenzofuran-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,4R,4aR,9bS)-9b-(2-ethoxy-2-oxoethyl)-4-hydroxy-6-methoxy-2,3,4,4a-tetrahydro-1H-dibenzofuran-1-yl]acetate?
The IUPAC name of ethyl 2-[(1S,4R,4aR,9bS)-9b-(2-ethoxy-2-oxoethyl)-4-hydroxy-6-methoxy-2,3,4,4a-tetrahydro-1H-dibenzofuran-1-yl]acetate (CID 24796496) is ethyl 2-[(1S,4R,4aR,9bS)-9b-(2-ethoxy-2-oxoethyl)-4-hydroxy-6-methoxy-2,3,4,4a-tetrahydro-1H-dibenzofuran-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(1S,4R,4aR,9bS)-9b-(2-ethoxy-2-oxoethyl)-4-hydroxy-6-methoxy-2,3,4,4a-tetrahydro-1H-dibenzofuran-1-yl]acetate?
The canonical SMILES for ethyl 2-[(1S,4R,4aR,9bS)-9b-(2-ethoxy-2-oxoethyl)-4-hydroxy-6-methoxy-2,3,4,4a-tetrahydro-1H-dibenzofuran-1-yl]acetate is CCOC(=O)C[C@@H]1CC[C@@H](O)[C@@H]2Oc3c(OC)cccc3[C@]12CC(=O)OCC.
What is the InChIKey of ethyl 2-[(1S,4R,4aR,9bS)-9b-(2-ethoxy-2-oxoethyl)-4-hydroxy-6-methoxy-2,3,4,4a-tetrahydro-1H-dibenzofuran-1-yl]acetate?
The InChIKey is LNTTUJIPJUQEEI-GEOUXAIOSA-N. The full InChI is InChI=1S/C21H28O7/c1-4-26-17(23)11-13-9-10-15(22)20-21(13,12-18(24)27-5-2)14-7-6-8-16(25-3)19(14)28-20/h6-8,13,15,20,22H,4-5,9-12H2,1-3H3/t13-,15+,20-,21-/m0/s1.
What are the key properties of ethyl 2-[(1S,4R,4aR,9bS)-9b-(2-ethoxy-2-oxoethyl)-4-hydroxy-6-methoxy-2,3,4,4a-tetrahydro-1H-dibenzofuran-1-yl]acetate?
ethyl 2-[(1S,4R,4aR,9bS)-9b-(2-ethoxy-2-oxoethyl)-4-hydroxy-6-methoxy-2,3,4,4a-tetrahydro-1H-dibenzofuran-1-yl]acetate has a molecular weight of 392.45 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,4R,4aR,9bS)-9b-(2-ethoxy-2-oxoethyl)-4-hydroxy-6-methoxy-2,3,4,4a-tetrahydro-1H-dibenzofuran-1-yl]acetate is sourced from PubChem (CID 24796496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).