1-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-hydroxyphenyl)ethanone

C18H25NO5 — CID 163310573

IUPAC1-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-hydroxyphenyl)ethanone
SMILESC[C@@]1(O)CCOC2(CCN(C(=O)Cc3ccc(O)cc3)CC2)[C@H]1O
InChIInChI=1S/C18H25NO5/c1-17(23)8-11-24-18(16(17)22)6-9-19(10-7-18)15(21)12-13-2-4-14(20)5-3-13/h2-5,16,20,22-23H,6-12H2,1H3/t16-,17+/m0/s1
InChIKeyWAVGPEFXZZBPOA-DLBZAZTESA-N
MW335.40 g/mol
LogP0.83
Rot. Bonds2

About 1-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-hydroxyphenyl)ethanone

1-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-hydroxyphenyl)ethanone (PubChem CID 163310573) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is 1-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-hydroxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-hydroxyphenyl)ethanone
PubChem CID163310573
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name1-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-hydroxyphenyl)ethanone
SMILESC[C@@]1(O)CCOC2(CCN(C(=O)Cc3ccc(O)cc3)CC2)[C@H]1O
InChIInChI=1S/C18H25NO5/c1-17(23)8-11-24-18(16(17)22)6-9-19(10-7-18)15(21)12-13-2-4-14(20)5-3-13/h2-5,16,20,22-23H,6-12H2,1H3/t16-,17+/m0/s1
InChIKeyWAVGPEFXZZBPOA-DLBZAZTESA-N
XLogP0.83
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 163306066
2-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-1-pyrrolidin-1-ylethanone
CID 135104074
2-(4-hydroxyphenyl)-1-[4-methyl-4-(methylamino)piperidin-1-yl]ethanone
CID 115304431
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
1-[4-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]piperidin-1-yl]butan-1-one
CID 135101382
[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(1-methylimidazol-4-yl)methanone
CID 135100932
2,3-dihydro-1,4-benzodioxin-6-yl-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 166624334
2-(4-hydroxyphenyl)-1-(4-hydroxypiperidin-1-yl)ethanone
CID 43393427
2-(3,4-dichlorophenyl)-1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]ethanone
CID 133128631
2-(4-hydroxyphenyl)-1-(4-methylpiperidin-1-yl)ethanone
CID 110465876
(5-chloro-3-pyridinyl)-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 135119872

Frequently Asked Questions

What is the IUPAC name of 1-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-hydroxyphenyl)ethanone?
The IUPAC name of 1-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-hydroxyphenyl)ethanone (CID 163310573) is 1-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-hydroxyphenyl)ethanone.
What is the SMILES notation for 1-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-hydroxyphenyl)ethanone?
The canonical SMILES for 1-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-hydroxyphenyl)ethanone is C[C@@]1(O)CCOC2(CCN(C(=O)Cc3ccc(O)cc3)CC2)[C@H]1O.
What is the InChIKey of 1-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-hydroxyphenyl)ethanone?
The InChIKey is WAVGPEFXZZBPOA-DLBZAZTESA-N. The full InChI is InChI=1S/C18H25NO5/c1-17(23)8-11-24-18(16(17)22)6-9-19(10-7-18)15(21)12-13-2-4-14(20)5-3-13/h2-5,16,20,22-23H,6-12H2,1H3/t16-,17+/m0/s1.
What are the key properties of 1-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-hydroxyphenyl)ethanone?
1-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-hydroxyphenyl)ethanone has a molecular weight of 335.40 g/mol, XLogP of 0.83, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-hydroxyphenyl)ethanone is sourced from PubChem (CID 163310573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).