(3S,4S)-9-[2-(4-hydroxyphenyl)ethyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol

C18H27NO4 — CID 164699018

IUPAC(3S,4S)-9-[2-(4-hydroxyphenyl)ethyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
SMILESC[C@]1(O)CC2(CCN(CCc3ccc(O)cc3)CC2)OC[C@@H]1O
InChIInChI=1S/C18H27NO4/c1-17(22)13-18(23-12-16(17)21)7-10-19(11-8-18)9-6-14-2-4-15(20)5-3-14/h2-5,16,20-22H,6-13H2,1H3/t16-,17-/m0/s1
InChIKeyPUFOPFBWYWUPCQ-IRXDYDNUSA-N
MW321.42 g/mol
LogP1.30
Rot. Bonds3

About (3S,4S)-9-[2-(4-hydroxyphenyl)ethyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol

(3S,4S)-9-[2-(4-hydroxyphenyl)ethyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol (PubChem CID 164699018) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is (3S,4S)-9-[2-(4-hydroxyphenyl)ethyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol.

Molecular Properties

Compound Name(3S,4S)-9-[2-(4-hydroxyphenyl)ethyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
PubChem CID164699018
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name(3S,4S)-9-[2-(4-hydroxyphenyl)ethyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
SMILESC[C@]1(O)CC2(CCN(CCc3ccc(O)cc3)CC2)OC[C@@H]1O
InChIInChI=1S/C18H27NO4/c1-17(22)13-18(23-12-16(17)21)7-10-19(11-8-18)9-6-14-2-4-15(20)5-3-14/h2-5,16,20-22H,6-13H2,1H3/t16-,17-/m0/s1
InChIKeyPUFOPFBWYWUPCQ-IRXDYDNUSA-N
XLogP1.30
TPSA73.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4S)-9-[(3,4-dimethoxyphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 164694106
formic acid;(3S,4S)-9-[(3-hydroxyphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 154916032
2-[4-[[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]phenoxy]acetamide
CID 164689659
(3S,4S)-4-methyl-9-[(2-phenylpyrazol-3-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 164691544
(3S,4S)-9-[(2,6-difluoro-4-methoxyphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 135088996
(3S,4S)-9-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 135119088
1-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(2-fluorophenyl)ethanone
CID 163305287
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone;formic acid
CID 166598754
4-[2-(4-ethylpiperazin-1-yl)ethyl]phenol
CID 82187948
(3S,4S)-4-methyl-9-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 165421390
4-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]benzonitrile
CID 135105902
[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-fluoro-5-methylphenyl)methanone
CID 163311412

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-9-[2-(4-hydroxyphenyl)ethyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol?
The IUPAC name of (3S,4S)-9-[2-(4-hydroxyphenyl)ethyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol (CID 164699018) is (3S,4S)-9-[2-(4-hydroxyphenyl)ethyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol.
What is the SMILES notation for (3S,4S)-9-[2-(4-hydroxyphenyl)ethyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol?
The canonical SMILES for (3S,4S)-9-[2-(4-hydroxyphenyl)ethyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol is C[C@]1(O)CC2(CCN(CCc3ccc(O)cc3)CC2)OC[C@@H]1O.
What is the InChIKey of (3S,4S)-9-[2-(4-hydroxyphenyl)ethyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol?
The InChIKey is PUFOPFBWYWUPCQ-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H27NO4/c1-17(22)13-18(23-12-16(17)21)7-10-19(11-8-18)9-6-14-2-4-15(20)5-3-14/h2-5,16,20-22H,6-13H2,1H3/t16-,17-/m0/s1.
What are the key properties of (3S,4S)-9-[2-(4-hydroxyphenyl)ethyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol?
(3S,4S)-9-[2-(4-hydroxyphenyl)ethyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol has a molecular weight of 321.42 g/mol, XLogP of 1.30, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-9-[2-(4-hydroxyphenyl)ethyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol is sourced from PubChem (CID 164699018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).