[(3R,5S)-3-(3-chlorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(4-phenyloxan-4-yl)methanone

C26H30ClNO4 — CID 110150503

IUPAC[(3R,5S)-3-(3-chlorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(4-phenyloxan-4-yl)methanone
SMILESO=C(N1CCC[C@]2(C[C@@H](Oc3cccc(Cl)c3)CO2)C1)C1(c2ccccc2)CCOCC1
InChIInChI=1S/C26H30ClNO4/c27-21-8-4-9-22(16-21)32-23-17-25(31-18-23)10-5-13-28(19-25)24(29)26(11-14-30-15-12-26)20-6-2-1-3-7-20/h1-4,6-9,16,23H,5,10-15,17-19H2/t23-,25+/m1/s1
InChIKeyISJQFFGVEWRXTP-NOZRDPDXSA-N
MW455.98 g/mol
LogP4.62
Rot. Bonds4

About [(3R,5S)-3-(3-chlorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(4-phenyloxan-4-yl)methanone

[(3R,5S)-3-(3-chlorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(4-phenyloxan-4-yl)methanone (PubChem CID 110150503) has the molecular formula C26H30ClNO4 and a molecular weight of 455.98 g/mol. Its IUPAC name is [(3R,5S)-3-(3-chlorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(4-phenyloxan-4-yl)methanone.

Molecular Properties

Compound Name[(3R,5S)-3-(3-chlorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(4-phenyloxan-4-yl)methanone
PubChem CID110150503
Molecular FormulaC26H30ClNO4
Molecular Weight455.98 g/mol
Exact Mass455.19
IUPAC Name[(3R,5S)-3-(3-chlorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(4-phenyloxan-4-yl)methanone
SMILESO=C(N1CCC[C@]2(C[C@@H](Oc3cccc(Cl)c3)CO2)C1)C1(c2ccccc2)CCOCC1
InChIInChI=1S/C26H30ClNO4/c27-21-8-4-9-22(16-21)32-23-17-25(31-18-23)10-5-13-28(19-25)24(29)26(11-14-30-15-12-26)20-6-2-1-3-7-20/h1-4,6-9,16,23H,5,10-15,17-19H2/t23-,25+/m1/s1
InChIKeyISJQFFGVEWRXTP-NOZRDPDXSA-N
XLogP4.62
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.98
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(4-chlorophenyl)oxan-4-yl]-[(3R)-3-phenoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 125015462
[(3R,5R)-3-(3-chlorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(6-methyl-2-pyridinyl)methanone
CID 110141985
1-[2-[(3R,5R)-3-(3-chlorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-2-oxoethyl]pyrrolidin-2-one
CID 110152080
[1-(4-chlorophenyl)cyclobutyl]-[(3R)-3-phenoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 129459441
[3-(2-chlorophenyl)-1,2-oxazol-5-yl]-[(3R,5R)-3-(3-fluorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 155986963
[4-(3-chlorophenyl)oxan-4-yl]-[(3S)-3-methyl-3-propylpiperidin-1-yl]methanone
CID 95782823
N-[(2R)-2-fluoro-1-[(3R,5S)-3-(3-fluorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-1-oxo-3-phenylpropan-2-yl]acetamide
CID 129458138
1-[(3R,5S)-3-(3-chloro-4-fluorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-2-(dimethylamino)ethanone
CID 110141973
pyridin-4-yl-[(3S,5R)-3-pyridin-3-yloxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 97409097
pyridin-4-yl-[(3R,5S)-3-pyridin-3-yloxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 97409098
pyridin-3-yl-(3-pyridin-3-yloxy-1-oxa-9-azaspiro[4.5]decan-9-yl)methanone
CID 134071304
[(3aS,4S,6aR)-4-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(4-chlorophenyl)oxan-4-yl]methanone
CID 110138732

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-3-(3-chlorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(4-phenyloxan-4-yl)methanone?
The IUPAC name of [(3R,5S)-3-(3-chlorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(4-phenyloxan-4-yl)methanone (CID 110150503) is [(3R,5S)-3-(3-chlorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(4-phenyloxan-4-yl)methanone.
What is the SMILES notation for [(3R,5S)-3-(3-chlorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(4-phenyloxan-4-yl)methanone?
The canonical SMILES for [(3R,5S)-3-(3-chlorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(4-phenyloxan-4-yl)methanone is O=C(N1CCC[C@]2(C[C@@H](Oc3cccc(Cl)c3)CO2)C1)C1(c2ccccc2)CCOCC1.
What is the InChIKey of [(3R,5S)-3-(3-chlorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(4-phenyloxan-4-yl)methanone?
The InChIKey is ISJQFFGVEWRXTP-NOZRDPDXSA-N. The full InChI is InChI=1S/C26H30ClNO4/c27-21-8-4-9-22(16-21)32-23-17-25(31-18-23)10-5-13-28(19-25)24(29)26(11-14-30-15-12-26)20-6-2-1-3-7-20/h1-4,6-9,16,23H,5,10-15,17-19H2/t23-,25+/m1/s1.
What are the key properties of [(3R,5S)-3-(3-chlorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(4-phenyloxan-4-yl)methanone?
[(3R,5S)-3-(3-chlorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(4-phenyloxan-4-yl)methanone has a molecular weight of 455.98 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-3-(3-chlorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(4-phenyloxan-4-yl)methanone is sourced from PubChem (CID 110150503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).