3-[[(1S,6S,7R)-6-ethyl-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-yl]oxymethylidene]-4,8b-dihydro-3aH-indeno[1,2-b]furan-2-one

C23H22O5 — CID 123548378

IUPAC3-[[(1S,6S,7R)-6-ethyl-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-yl]oxymethylidene]-4,8b-dihydro-3aH-indeno[1,2-b]furan-2-one
SMILESCC[C@@]12C(=O)OC(OC=C3C(=O)OC4c5ccccc5CC34)C1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C23H22O5/c1-2-23-14-8-7-13(9-14)18(23)21(28-22(23)25)26-11-17-16-10-12-5-3-4-6-15(12)19(16)27-20(17)24/h3-8,11,13-14,16,18-19,21H,2,9-10H2,1H3/t13-,14+,16?,18?,19?,21?,23+/m1/s1
InChIKeyXYJCUZFOOINMDM-QHDGFYBLSA-N
MW378.42 g/mol
LogP3.46
Rot. Bonds3

About 3-[[(1S,6S,7R)-6-ethyl-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-yl]oxymethylidene]-4,8b-dihydro-3aH-indeno[1,2-b]furan-2-one

3-[[(1S,6S,7R)-6-ethyl-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-yl]oxymethylidene]-4,8b-dihydro-3aH-indeno[1,2-b]furan-2-one (PubChem CID 123548378) has the molecular formula C23H22O5 and a molecular weight of 378.42 g/mol. Its IUPAC name is 3-[[(1S,6S,7R)-6-ethyl-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-yl]oxymethylidene]-4,8b-dihydro-3aH-indeno[1,2-b]furan-2-one.

Molecular Properties

Compound Name3-[[(1S,6S,7R)-6-ethyl-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-yl]oxymethylidene]-4,8b-dihydro-3aH-indeno[1,2-b]furan-2-one
PubChem CID123548378
Molecular FormulaC23H22O5
Molecular Weight378.42 g/mol
Exact Mass378.15
IUPAC Name3-[[(1S,6S,7R)-6-ethyl-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-yl]oxymethylidene]-4,8b-dihydro-3aH-indeno[1,2-b]furan-2-one
SMILESCC[C@@]12C(=O)OC(OC=C3C(=O)OC4c5ccccc5CC34)C1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C23H22O5/c1-2-23-14-8-7-13(9-14)18(23)21(28-22(23)25)26-11-17-16-10-12-5-3-4-6-15(12)19(16)27-20(17)24/h3-8,11,13-14,16,18-19,21H,2,9-10H2,1H3/t13-,14+,16?,18?,19?,21?,23+/m1/s1
InChIKeyXYJCUZFOOINMDM-QHDGFYBLSA-N
XLogP3.46
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,6S,7R)-6-ethyl-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-yl]oxymethylidene]-4,8b-dihydro-3aH-indeno[1,2-b]furan-2-one?
The IUPAC name of 3-[[(1S,6S,7R)-6-ethyl-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-yl]oxymethylidene]-4,8b-dihydro-3aH-indeno[1,2-b]furan-2-one (CID 123548378) is 3-[[(1S,6S,7R)-6-ethyl-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-yl]oxymethylidene]-4,8b-dihydro-3aH-indeno[1,2-b]furan-2-one.
What is the SMILES notation for 3-[[(1S,6S,7R)-6-ethyl-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-yl]oxymethylidene]-4,8b-dihydro-3aH-indeno[1,2-b]furan-2-one?
The canonical SMILES for 3-[[(1S,6S,7R)-6-ethyl-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-yl]oxymethylidene]-4,8b-dihydro-3aH-indeno[1,2-b]furan-2-one is CC[C@@]12C(=O)OC(OC=C3C(=O)OC4c5ccccc5CC34)C1[C@@H]1C=C[C@H]2C1.
What is the InChIKey of 3-[[(1S,6S,7R)-6-ethyl-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-yl]oxymethylidene]-4,8b-dihydro-3aH-indeno[1,2-b]furan-2-one?
The InChIKey is XYJCUZFOOINMDM-QHDGFYBLSA-N. The full InChI is InChI=1S/C23H22O5/c1-2-23-14-8-7-13(9-14)18(23)21(28-22(23)25)26-11-17-16-10-12-5-3-4-6-15(12)19(16)27-20(17)24/h3-8,11,13-14,16,18-19,21H,2,9-10H2,1H3/t13-,14+,16?,18?,19?,21?,23+/m1/s1.
What are the key properties of 3-[[(1S,6S,7R)-6-ethyl-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-yl]oxymethylidene]-4,8b-dihydro-3aH-indeno[1,2-b]furan-2-one?
3-[[(1S,6S,7R)-6-ethyl-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-yl]oxymethylidene]-4,8b-dihydro-3aH-indeno[1,2-b]furan-2-one has a molecular weight of 378.42 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S,6S,7R)-6-ethyl-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-yl]oxymethylidene]-4,8b-dihydro-3aH-indeno[1,2-b]furan-2-one is sourced from PubChem (CID 123548378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).