formic acid;(3S,4S)-9-[(3-hydroxyphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol

C18H27NO6 — CID 154916032

IUPACformic acid;(3S,4S)-9-[(3-hydroxyphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
SMILESC[C@]1(O)CC2(CCN(Cc3cccc(O)c3)CC2)OC[C@@H]1O.O=CO
InChIInChI=1S/C17H25NO4.CH2O2/c1-16(21)12-17(22-11-15(16)20)5-7-18(8-6-17)10-13-3-2-4-14(19)9-13;2-1-3/h2-4,9,15,19-21H,5-8,10-12H2,1H3;1H,(H,2,3)/t15-,16-;/m0./s1
InChIKeyVOCXODVPAGAXHK-MOGJOVFKSA-N
MW353.42 g/mol
LogP0.96
Rot. Bonds2

About formic acid;(3S,4S)-9-[(3-hydroxyphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol

formic acid;(3S,4S)-9-[(3-hydroxyphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol (PubChem CID 154916032) has the molecular formula C18H27NO6 and a molecular weight of 353.42 g/mol. Its IUPAC name is formic acid;(3S,4S)-9-[(3-hydroxyphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol.

Molecular Properties

Compound Nameformic acid;(3S,4S)-9-[(3-hydroxyphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
PubChem CID154916032
Molecular FormulaC18H27NO6
Molecular Weight353.42 g/mol
Exact Mass353.18
IUPAC Nameformic acid;(3S,4S)-9-[(3-hydroxyphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
SMILESC[C@]1(O)CC2(CCN(Cc3cccc(O)c3)CC2)OC[C@@H]1O.O=CO
InChIInChI=1S/C17H25NO4.CH2O2/c1-16(21)12-17(22-11-15(16)20)5-7-18(8-6-17)10-13-3-2-4-14(19)9-13;2-1-3/h2-4,9,15,19-21H,5-8,10-12H2,1H3;1H,(H,2,3)/t15-,16-;/m0./s1
InChIKeyVOCXODVPAGAXHK-MOGJOVFKSA-N
XLogP0.96
TPSA110.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 50.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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
(3S,4S)-9-[2-(4-hydroxyphenyl)ethyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 164699018
(3S,4S)-4-methyl-9-[(6-methyl-2-pyridinyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 163310131
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
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
9-benzyl-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-ol;formic acid
CID 154916082
formic acid;(3S,4R)-9-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 166598531
(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
(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
3-[(3,3-dimethylpyrrolidin-1-yl)methyl]phenol
CID 82983068

Frequently Asked Questions

What is the IUPAC name of formic acid;(3S,4S)-9-[(3-hydroxyphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol?
The IUPAC name of formic acid;(3S,4S)-9-[(3-hydroxyphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol (CID 154916032) is formic acid;(3S,4S)-9-[(3-hydroxyphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol.
What is the SMILES notation for formic acid;(3S,4S)-9-[(3-hydroxyphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol?
The canonical SMILES for formic acid;(3S,4S)-9-[(3-hydroxyphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol is C[C@]1(O)CC2(CCN(Cc3cccc(O)c3)CC2)OC[C@@H]1O.O=CO.
What is the InChIKey of formic acid;(3S,4S)-9-[(3-hydroxyphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol?
The InChIKey is VOCXODVPAGAXHK-MOGJOVFKSA-N. The full InChI is InChI=1S/C17H25NO4.CH2O2/c1-16(21)12-17(22-11-15(16)20)5-7-18(8-6-17)10-13-3-2-4-14(19)9-13;2-1-3/h2-4,9,15,19-21H,5-8,10-12H2,1H3;1H,(H,2,3)/t15-,16-;/m0./s1.
What are the key properties of formic acid;(3S,4S)-9-[(3-hydroxyphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol?
formic acid;(3S,4S)-9-[(3-hydroxyphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol has a molecular weight of 353.42 g/mol, XLogP of 0.96, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;(3S,4S)-9-[(3-hydroxyphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol is sourced from PubChem (CID 154916032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).