ethyl (3aR,6aS,7R,10aS)-7-(2-ethoxy-2-oxoethyl)-1-hydroxy-10-oxo-3,3a,6,6a-tetrahydro-1H-benzo[d][2]benzofuran-7-carboxylate

C19H24O7 — CID 11245453

IUPACethyl (3aR,6aS,7R,10aS)-7-(2-ethoxy-2-oxoethyl)-1-hydroxy-10-oxo-3,3a,6,6a-tetrahydro-1H-benzo[d][2]benzofuran-7-carboxylate
SMILESCCOC(=O)C[C@@]1(C(=O)OCC)C=CC(=O)[C@]23C(O)OC[C@@H]2C=CC[C@@H]31
InChIInChI=1S/C19H24O7/c1-3-24-15(21)10-18(16(22)25-4-2)9-8-14(20)19-12(11-26-17(19)23)6-5-7-13(18)19/h5-6,8-9,12-13,17,23H,3-4,7,10-11H2,1-2H3/t12-,13+,17?,18-,19-/m0/s1
InChIKeyDQMHLTQBACGPIW-CNNKAVGXSA-N
MW364.39 g/mol
LogP1.16
Rot. Bonds5

About ethyl (3aR,6aS,7R,10aS)-7-(2-ethoxy-2-oxoethyl)-1-hydroxy-10-oxo-3,3a,6,6a-tetrahydro-1H-benzo[d][2]benzofuran-7-carboxylate

ethyl (3aR,6aS,7R,10aS)-7-(2-ethoxy-2-oxoethyl)-1-hydroxy-10-oxo-3,3a,6,6a-tetrahydro-1H-benzo[d][2]benzofuran-7-carboxylate (PubChem CID 11245453) has the molecular formula C19H24O7 and a molecular weight of 364.39 g/mol. Its IUPAC name is ethyl (3aR,6aS,7R,10aS)-7-(2-ethoxy-2-oxoethyl)-1-hydroxy-10-oxo-3,3a,6,6a-tetrahydro-1H-benzo[d][2]benzofuran-7-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,6aS,7R,10aS)-7-(2-ethoxy-2-oxoethyl)-1-hydroxy-10-oxo-3,3a,6,6a-tetrahydro-1H-benzo[d][2]benzofuran-7-carboxylate
PubChem CID11245453
Molecular FormulaC19H24O7
Molecular Weight364.39 g/mol
Exact Mass364.15
IUPAC Nameethyl (3aR,6aS,7R,10aS)-7-(2-ethoxy-2-oxoethyl)-1-hydroxy-10-oxo-3,3a,6,6a-tetrahydro-1H-benzo[d][2]benzofuran-7-carboxylate
SMILESCCOC(=O)C[C@@]1(C(=O)OCC)C=CC(=O)[C@]23C(O)OC[C@@H]2C=CC[C@@H]31
InChIInChI=1S/C19H24O7/c1-3-24-15(21)10-18(16(22)25-4-2)9-8-14(20)19-12(11-26-17(19)23)6-5-7-13(18)19/h5-6,8-9,12-13,17,23H,3-4,7,10-11H2,1-2H3/t12-,13+,17?,18-,19-/m0/s1
InChIKeyDQMHLTQBACGPIW-CNNKAVGXSA-N
XLogP1.16
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (3aR,6aS,7R,10aS)-7-(2-ethoxy-2-oxoethyl)-1-hydroxy-10-oxo-3,3a,6,6a-tetrahydro-1H-benzo[d][2]benzofuran-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,6aS,7R,10aS)-7-(2-ethoxy-2-oxoethyl)-1-hydroxy-10-oxo-3,3a,6,6a-tetrahydro-1H-benzo[d][2]benzofuran-7-carboxylate?
The IUPAC name of ethyl (3aR,6aS,7R,10aS)-7-(2-ethoxy-2-oxoethyl)-1-hydroxy-10-oxo-3,3a,6,6a-tetrahydro-1H-benzo[d][2]benzofuran-7-carboxylate (CID 11245453) is ethyl (3aR,6aS,7R,10aS)-7-(2-ethoxy-2-oxoethyl)-1-hydroxy-10-oxo-3,3a,6,6a-tetrahydro-1H-benzo[d][2]benzofuran-7-carboxylate.
What is the SMILES notation for ethyl (3aR,6aS,7R,10aS)-7-(2-ethoxy-2-oxoethyl)-1-hydroxy-10-oxo-3,3a,6,6a-tetrahydro-1H-benzo[d][2]benzofuran-7-carboxylate?
The canonical SMILES for ethyl (3aR,6aS,7R,10aS)-7-(2-ethoxy-2-oxoethyl)-1-hydroxy-10-oxo-3,3a,6,6a-tetrahydro-1H-benzo[d][2]benzofuran-7-carboxylate is CCOC(=O)C[C@@]1(C(=O)OCC)C=CC(=O)[C@]23C(O)OC[C@@H]2C=CC[C@@H]31.
What is the InChIKey of ethyl (3aR,6aS,7R,10aS)-7-(2-ethoxy-2-oxoethyl)-1-hydroxy-10-oxo-3,3a,6,6a-tetrahydro-1H-benzo[d][2]benzofuran-7-carboxylate?
The InChIKey is DQMHLTQBACGPIW-CNNKAVGXSA-N. The full InChI is InChI=1S/C19H24O7/c1-3-24-15(21)10-18(16(22)25-4-2)9-8-14(20)19-12(11-26-17(19)23)6-5-7-13(18)19/h5-6,8-9,12-13,17,23H,3-4,7,10-11H2,1-2H3/t12-,13+,17?,18-,19-/m0/s1.
What are the key properties of ethyl (3aR,6aS,7R,10aS)-7-(2-ethoxy-2-oxoethyl)-1-hydroxy-10-oxo-3,3a,6,6a-tetrahydro-1H-benzo[d][2]benzofuran-7-carboxylate?
ethyl (3aR,6aS,7R,10aS)-7-(2-ethoxy-2-oxoethyl)-1-hydroxy-10-oxo-3,3a,6,6a-tetrahydro-1H-benzo[d][2]benzofuran-7-carboxylate has a molecular weight of 364.39 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,6aS,7R,10aS)-7-(2-ethoxy-2-oxoethyl)-1-hydroxy-10-oxo-3,3a,6,6a-tetrahydro-1H-benzo[d][2]benzofuran-7-carboxylate is sourced from PubChem (CID 11245453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).