(5S)-9-[(2,6-dimethoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

C18H27NO4 — CID 125011061

IUPAC(5S)-9-[(2,6-dimethoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
SMILESCOc1cccc(OC)c1CN1CCC2(CC1)OCCC[C@@H]2O
InChIInChI=1S/C18H27NO4/c1-21-15-5-3-6-16(22-2)14(15)13-19-10-8-18(9-11-19)17(20)7-4-12-23-18/h3,5-6,17,20H,4,7-13H2,1-2H3/t17-/m0/s1
InChIKeyVNLLIDFKPVWKQB-KRWDZBQOSA-N
MW321.42 g/mol
LogP2.21
Rot. Bonds4

About (5S)-9-[(2,6-dimethoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

(5S)-9-[(2,6-dimethoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol (PubChem CID 125011061) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is (5S)-9-[(2,6-dimethoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol.

Molecular Properties

Compound Name(5S)-9-[(2,6-dimethoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
PubChem CID125011061
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name(5S)-9-[(2,6-dimethoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
SMILESCOc1cccc(OC)c1CN1CCC2(CC1)OCCC[C@@H]2O
InChIInChI=1S/C18H27NO4/c1-21-15-5-3-6-16(22-2)14(15)13-19-10-8-18(9-11-19)17(20)7-4-12-23-18/h3,5-6,17,20H,4,7-13H2,1-2H3/t17-/m0/s1
InChIKeyVNLLIDFKPVWKQB-KRWDZBQOSA-N
XLogP2.21
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

9-[(8-methoxyquinolin-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
CID 72852084
9-[(3-methoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
CID 175657618
(5S)-9-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
CID 97186663
(5S)-9-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
CID 97119868
[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methoxyphenyl)methanone
CID 125000712
9-[(4-pyrrolidin-1-ylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
CID 110156796
(5R)-9-(2-phenoxyethyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
CID 124965240
(5S)-9-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
CID 99932500
(5-fluoro-2-methoxyphenyl)-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 124978825
9-[[6-(dimethylamino)-3-pyridinyl]methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
CID 72839956
(5R)-9-(quinolin-4-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
CID 124953153
9-[(1,5-dimethylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
CID 77097043

Frequently Asked Questions

What is the IUPAC name of (5S)-9-[(2,6-dimethoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol?
The IUPAC name of (5S)-9-[(2,6-dimethoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol (CID 125011061) is (5S)-9-[(2,6-dimethoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol.
What is the SMILES notation for (5S)-9-[(2,6-dimethoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol?
The canonical SMILES for (5S)-9-[(2,6-dimethoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol is COc1cccc(OC)c1CN1CCC2(CC1)OCCC[C@@H]2O.
What is the InChIKey of (5S)-9-[(2,6-dimethoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol?
The InChIKey is VNLLIDFKPVWKQB-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H27NO4/c1-21-15-5-3-6-16(22-2)14(15)13-19-10-8-18(9-11-19)17(20)7-4-12-23-18/h3,5-6,17,20H,4,7-13H2,1-2H3/t17-/m0/s1.
What are the key properties of (5S)-9-[(2,6-dimethoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol?
(5S)-9-[(2,6-dimethoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol has a molecular weight of 321.42 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-9-[(2,6-dimethoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol is sourced from PubChem (CID 125011061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).