[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[3-(2-methylphenyl)phenyl]methanone

C24H29NO4 — CID 164694919

IUPAC[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[3-(2-methylphenyl)phenyl]methanone
SMILESCc1ccccc1-c1cccc(C(=O)N2CCC3(CC2)OCC[C@@](C)(O)[C@@H]3O)c1
InChIInChI=1S/C24H29NO4/c1-17-6-3-4-9-20(17)18-7-5-8-19(16-18)21(26)25-13-10-24(11-14-25)22(27)23(2,28)12-15-29-24/h3-9,16,22,27-28H,10-15H2,1-2H3/t22-,23+/m0/s1
InChIKeyDRVOQMSLHVIDEO-XZOQPEGZSA-N
MW395.50 g/mol
LogP3.17
Rot. Bonds2

About [(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[3-(2-methylphenyl)phenyl]methanone

[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[3-(2-methylphenyl)phenyl]methanone (PubChem CID 164694919) has the molecular formula C24H29NO4 and a molecular weight of 395.50 g/mol. Its IUPAC name is [(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[3-(2-methylphenyl)phenyl]methanone.

Molecular Properties

Compound Name[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[3-(2-methylphenyl)phenyl]methanone
PubChem CID164694919
Molecular FormulaC24H29NO4
Molecular Weight395.50 g/mol
Exact Mass395.21
IUPAC Name[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[3-(2-methylphenyl)phenyl]methanone
SMILESCc1ccccc1-c1cccc(C(=O)N2CCC3(CC2)OCC[C@@](C)(O)[C@@H]3O)c1
InChIInChI=1S/C24H29NO4/c1-17-6-3-4-9-20(17)18-7-5-8-19(16-18)21(26)25-13-10-24(11-14-25)22(27)23(2,28)12-15-29-24/h3-9,16,22,27-28H,10-15H2,1-2H3/t22-,23+/m0/s1
InChIKeyDRVOQMSLHVIDEO-XZOQPEGZSA-N
XLogP3.17
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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
[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-phenyl-1,3-thiazol-2-yl)methanone
CID 163310450
(5-chloro-3-pyridinyl)-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 135119872
[3-(4,6-dimethylpyrimidin-2-yl)phenyl]-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 125175152
[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone
CID 164694318
4-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-2H-phthalazin-1-one
CID 163318414
[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methoxyquinolin-2-yl)methanone
CID 135102707
[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(1-methylimidazol-4-yl)methanone
CID 135100932
[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone
CID 163305584
[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-[3-(2-methylphenyl)phenyl]methanone
CID 162635765
1-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-hydroxyphenyl)ethanone
CID 163310573
N-[(4S,5R)-5-hydroxy-4-methyl-9-(1H-pyrrole-3-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]benzamide
CID 165426728

Frequently Asked Questions

What is the IUPAC name of [(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[3-(2-methylphenyl)phenyl]methanone?
The IUPAC name of [(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[3-(2-methylphenyl)phenyl]methanone (CID 164694919) is [(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[3-(2-methylphenyl)phenyl]methanone.
What is the SMILES notation for [(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[3-(2-methylphenyl)phenyl]methanone?
The canonical SMILES for [(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[3-(2-methylphenyl)phenyl]methanone is Cc1ccccc1-c1cccc(C(=O)N2CCC3(CC2)OCC[C@@](C)(O)[C@@H]3O)c1.
What is the InChIKey of [(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[3-(2-methylphenyl)phenyl]methanone?
The InChIKey is DRVOQMSLHVIDEO-XZOQPEGZSA-N. The full InChI is InChI=1S/C24H29NO4/c1-17-6-3-4-9-20(17)18-7-5-8-19(16-18)21(26)25-13-10-24(11-14-25)22(27)23(2,28)12-15-29-24/h3-9,16,22,27-28H,10-15H2,1-2H3/t22-,23+/m0/s1.
What are the key properties of [(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[3-(2-methylphenyl)phenyl]methanone?
[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[3-(2-methylphenyl)phenyl]methanone has a molecular weight of 395.50 g/mol, XLogP of 3.17, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[3-(2-methylphenyl)phenyl]methanone is sourced from PubChem (CID 164694919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).