3-[(2S)-6-[(5R,8S)-2-oxo-3-oxa-1-azaspiro[4.4]nonan-8-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]propanal

C20H25NO3 — CID 118877573

IUPAC3-[(2S)-6-[(5R,8S)-2-oxo-3-oxa-1-azaspiro[4.4]nonan-8-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]propanal
SMILESO=CCC[C@@H]1CCc2cc([C@H]3CC[C@]4(COC(=O)N4)C3)ccc2C1
InChIInChI=1S/C20H25NO3/c22-9-1-2-14-3-4-16-11-17(6-5-15(16)10-14)18-7-8-20(12-18)13-24-19(23)21-20/h5-6,9,11,14,18H,1-4,7-8,10,12-13H2,(H,21,23)/t14-,18+,20-/m1/s1
InChIKeyZVCURQXETWTRBP-HEFCMCLBSA-N
MW327.42 g/mol
LogP3.52
Rot. Bonds4

About 3-[(2S)-6-[(5R,8S)-2-oxo-3-oxa-1-azaspiro[4.4]nonan-8-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]propanal

3-[(2S)-6-[(5R,8S)-2-oxo-3-oxa-1-azaspiro[4.4]nonan-8-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]propanal (PubChem CID 118877573) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is 3-[(2S)-6-[(5R,8S)-2-oxo-3-oxa-1-azaspiro[4.4]nonan-8-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]propanal.

Molecular Properties

Compound Name3-[(2S)-6-[(5R,8S)-2-oxo-3-oxa-1-azaspiro[4.4]nonan-8-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]propanal
PubChem CID118877573
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name3-[(2S)-6-[(5R,8S)-2-oxo-3-oxa-1-azaspiro[4.4]nonan-8-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]propanal
SMILESO=CCC[C@@H]1CCc2cc([C@H]3CC[C@]4(COC(=O)N4)C3)ccc2C1
InChIInChI=1S/C20H25NO3/c22-9-1-2-14-3-4-16-11-17(6-5-15(16)10-14)18-7-8-20(12-18)13-24-19(23)21-20/h5-6,9,11,14,18H,1-4,7-8,10,12-13H2,(H,21,23)/t14-,18+,20-/m1/s1
InChIKeyZVCURQXETWTRBP-HEFCMCLBSA-N
XLogP3.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-6-[(5R,8S)-2-oxo-3-oxa-1-azaspiro[4.4]nonan-8-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]propanal?
The IUPAC name of 3-[(2S)-6-[(5R,8S)-2-oxo-3-oxa-1-azaspiro[4.4]nonan-8-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]propanal (CID 118877573) is 3-[(2S)-6-[(5R,8S)-2-oxo-3-oxa-1-azaspiro[4.4]nonan-8-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]propanal.
What is the SMILES notation for 3-[(2S)-6-[(5R,8S)-2-oxo-3-oxa-1-azaspiro[4.4]nonan-8-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]propanal?
The canonical SMILES for 3-[(2S)-6-[(5R,8S)-2-oxo-3-oxa-1-azaspiro[4.4]nonan-8-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]propanal is O=CCC[C@@H]1CCc2cc([C@H]3CC[C@]4(COC(=O)N4)C3)ccc2C1.
What is the InChIKey of 3-[(2S)-6-[(5R,8S)-2-oxo-3-oxa-1-azaspiro[4.4]nonan-8-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]propanal?
The InChIKey is ZVCURQXETWTRBP-HEFCMCLBSA-N. The full InChI is InChI=1S/C20H25NO3/c22-9-1-2-14-3-4-16-11-17(6-5-15(16)10-14)18-7-8-20(12-18)13-24-19(23)21-20/h5-6,9,11,14,18H,1-4,7-8,10,12-13H2,(H,21,23)/t14-,18+,20-/m1/s1.
What are the key properties of 3-[(2S)-6-[(5R,8S)-2-oxo-3-oxa-1-azaspiro[4.4]nonan-8-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]propanal?
3-[(2S)-6-[(5R,8S)-2-oxo-3-oxa-1-azaspiro[4.4]nonan-8-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]propanal has a molecular weight of 327.42 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-6-[(5R,8S)-2-oxo-3-oxa-1-azaspiro[4.4]nonan-8-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]propanal is sourced from PubChem (CID 118877573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).