[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methoxy-3-prop-2-enylphenyl)methanone

C20H27NO4 — CID 97142111

IUPAC[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methoxy-3-prop-2-enylphenyl)methanone
SMILESC=CCc1cc(C(=O)N2CCC3(CC2)OCCC[C@H]3O)ccc1OC
InChIInChI=1S/C20H27NO4/c1-3-5-15-14-16(7-8-17(15)24-2)19(23)21-11-9-20(10-12-21)18(22)6-4-13-25-20/h3,7-8,14,18,22H,1,4-6,9-13H2,2H3/t18-/m1/s1
InChIKeyNTKFGUIFWXUQMQ-GOSISDBHSA-N
MW345.44 g/mol
LogP2.57
Rot. Bonds4

About [(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methoxy-3-prop-2-enylphenyl)methanone

[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methoxy-3-prop-2-enylphenyl)methanone (PubChem CID 97142111) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is [(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methoxy-3-prop-2-enylphenyl)methanone.

Molecular Properties

Compound Name[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methoxy-3-prop-2-enylphenyl)methanone
PubChem CID97142111
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Name[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methoxy-3-prop-2-enylphenyl)methanone
SMILESC=CCc1cc(C(=O)N2CCC3(CC2)OCCC[C@H]3O)ccc1OC
InChIInChI=1S/C20H27NO4/c1-3-5-15-14-16(7-8-17(15)24-2)19(23)21-11-9-20(10-12-21)18(22)6-4-13-25-20/h3,7-8,14,18,22H,1,4-6,9-13H2,2H3/t18-/m1/s1
InChIKeyNTKFGUIFWXUQMQ-GOSISDBHSA-N
XLogP2.57
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methoxy-3-prop-2-enylphenyl)methanone
CID 97142112
[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methoxyphenyl)methanone
CID 124965720
(5-fluoro-2-methoxyphenyl)-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 124978825
[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methoxypyrimidin-5-yl)methanone
CID 126433395
[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methoxyphenyl)methanone
CID 125000712
(5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 110159754
1,3-benzodioxol-5-yl-[(5R)-5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 97186942
[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methylsulfonylphenyl)methanone
CID 97120046
[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-(4-methoxy-3-prop-2-enylphenyl)methanone
CID 154811332
(2,6-dimethyl-4-pyridinyl)-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 99930019
1-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-methoxyphenyl)ethanone
CID 125024152
1-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-methoxyphenyl)ethanone
CID 125024153

Frequently Asked Questions

What is the IUPAC name of [(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methoxy-3-prop-2-enylphenyl)methanone?
The IUPAC name of [(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methoxy-3-prop-2-enylphenyl)methanone (CID 97142111) is [(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methoxy-3-prop-2-enylphenyl)methanone.
What is the SMILES notation for [(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methoxy-3-prop-2-enylphenyl)methanone?
The canonical SMILES for [(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methoxy-3-prop-2-enylphenyl)methanone is C=CCc1cc(C(=O)N2CCC3(CC2)OCCC[C@H]3O)ccc1OC.
What is the InChIKey of [(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methoxy-3-prop-2-enylphenyl)methanone?
The InChIKey is NTKFGUIFWXUQMQ-GOSISDBHSA-N. The full InChI is InChI=1S/C20H27NO4/c1-3-5-15-14-16(7-8-17(15)24-2)19(23)21-11-9-20(10-12-21)18(22)6-4-13-25-20/h3,7-8,14,18,22H,1,4-6,9-13H2,2H3/t18-/m1/s1.
What are the key properties of [(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methoxy-3-prop-2-enylphenyl)methanone?
[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methoxy-3-prop-2-enylphenyl)methanone has a molecular weight of 345.44 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methoxy-3-prop-2-enylphenyl)methanone is sourced from PubChem (CID 97142111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).