8-[(6R)-6-[(E)-hex-1-enyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one

C23H31NO2 — CID 138467712

IUPAC8-[(6R)-6-[(E)-hex-1-enyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one
SMILESCCCC/C=C/[C@@H]1CCc2cc(C3CCC4(COC(=O)N4)C3)ccc2C1
InChIInChI=1S/C23H31NO2/c1-2-3-4-5-6-17-7-8-19-14-20(10-9-18(19)13-17)21-11-12-23(15-21)16-26-22(25)24-23/h5-6,9-10,14,17,21H,2-4,7-8,11-13,15-16H2,1H3,(H,24,25)/b6-5+/t17-,21?,23?/m1/s1
InChIKeyXHRWOLBLPGRDFY-HRQMJEIHSA-N
MW353.51 g/mol
LogP5.28
Rot. Bonds5

About 8-[(6R)-6-[(E)-hex-1-enyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one

8-[(6R)-6-[(E)-hex-1-enyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one (PubChem CID 138467712) has the molecular formula C23H31NO2 and a molecular weight of 353.51 g/mol. Its IUPAC name is 8-[(6R)-6-[(E)-hex-1-enyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one.

Molecular Properties

Compound Name8-[(6R)-6-[(E)-hex-1-enyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one
PubChem CID138467712
Molecular FormulaC23H31NO2
Molecular Weight353.51 g/mol
Exact Mass353.24
IUPAC Name8-[(6R)-6-[(E)-hex-1-enyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one
SMILESCCCC/C=C/[C@@H]1CCc2cc(C3CCC4(COC(=O)N4)C3)ccc2C1
InChIInChI=1S/C23H31NO2/c1-2-3-4-5-6-17-7-8-19-14-20(10-9-18(19)13-17)21-11-12-23(15-21)16-26-22(25)24-23/h5-6,9-10,14,17,21H,2-4,7-8,11-13,15-16H2,1H3,(H,24,25)/b6-5+/t17-,21?,23?/m1/s1
InChIKeyXHRWOLBLPGRDFY-HRQMJEIHSA-N
XLogP5.28
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.51
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[(6R)-6-[(E)-hex-1-enyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one?
The IUPAC name of 8-[(6R)-6-[(E)-hex-1-enyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one (CID 138467712) is 8-[(6R)-6-[(E)-hex-1-enyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one.
What is the SMILES notation for 8-[(6R)-6-[(E)-hex-1-enyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one?
The canonical SMILES for 8-[(6R)-6-[(E)-hex-1-enyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one is CCCC/C=C/[C@@H]1CCc2cc(C3CCC4(COC(=O)N4)C3)ccc2C1.
What is the InChIKey of 8-[(6R)-6-[(E)-hex-1-enyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one?
The InChIKey is XHRWOLBLPGRDFY-HRQMJEIHSA-N. The full InChI is InChI=1S/C23H31NO2/c1-2-3-4-5-6-17-7-8-19-14-20(10-9-18(19)13-17)21-11-12-23(15-21)16-26-22(25)24-23/h5-6,9-10,14,17,21H,2-4,7-8,11-13,15-16H2,1H3,(H,24,25)/b6-5+/t17-,21?,23?/m1/s1.
What are the key properties of 8-[(6R)-6-[(E)-hex-1-enyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one?
8-[(6R)-6-[(E)-hex-1-enyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one has a molecular weight of 353.51 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(6R)-6-[(E)-hex-1-enyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one is sourced from PubChem (CID 138467712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).