3-hydroxy-6-methyl-3,6-diphenyldioxane-4-carbonitrile

C18H17NO3 — CID 15324080

IUPAC3-hydroxy-6-methyl-3,6-diphenyldioxane-4-carbonitrile
SMILESCC1(c2ccccc2)CC(C#N)C(O)(c2ccccc2)OO1
InChIInChI=1S/C18H17NO3/c1-17(14-8-4-2-5-9-14)12-16(13-19)18(20,22-21-17)15-10-6-3-7-11-15/h2-11,16,20H,12H2,1H3
InChIKeyREXGOCCJPFLAKU-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.24
Rot. Bonds2

About 3-hydroxy-6-methyl-3,6-diphenyldioxane-4-carbonitrile

3-hydroxy-6-methyl-3,6-diphenyldioxane-4-carbonitrile (PubChem CID 15324080) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-hydroxy-6-methyl-3,6-diphenyldioxane-4-carbonitrile.

Molecular Properties

Compound Name3-hydroxy-6-methyl-3,6-diphenyldioxane-4-carbonitrile
PubChem CID15324080
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name3-hydroxy-6-methyl-3,6-diphenyldioxane-4-carbonitrile
SMILESCC1(c2ccccc2)CC(C#N)C(O)(c2ccccc2)OO1
InChIInChI=1S/C18H17NO3/c1-17(14-8-4-2-5-9-14)12-16(13-19)18(20,22-21-17)15-10-6-3-7-11-15/h2-11,16,20H,12H2,1H3
InChIKeyREXGOCCJPFLAKU-UHFFFAOYSA-N
XLogP3.24
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cis-(1S,2R)-2-methyl-2-phenylcyclopropane-1-carbonitrile
CID 6427547
2-fluoro-2-phenylcyclopropane-1-carbonitrile
CID 102180676
(3R,5S)-3-methyl-3,5-diphenyldioxolane
CID 12643785
2-methyl-2-(4-phenylphenyl)cyclopropane-1-carbonitrile
CID 116841830
(2S)-2-methyl-2-phenyloxirane
CID 11629614
(2S,3S,3aS,5S,6S,6aS)-3,6-dimethyl-2,3a,5,6a-tetraphenyl-3,6-dihydrofuro[3,2-b]furan-2,5-diol
CID 15650117
3,3,7-trimethyl-7-phenyldioxepane
CID 12716602
(2R,5R)-2,5-dimethyl-2,5-diphenyl-1,4-dioxane
CID 1203325
1-[(2R,3R)-3-methyl-2-phenyloxiran-2-yl]cycloheptan-1-ol
CID 12012987
(2S)-2-methyl-2-phenyl-3,4-dihydropyran-4-ol
CID 100966337
3-hydroxy-5-methyl-5-phenyloxolan-2-one
CID 12521154
4-amino-2,2,6,6-tetramethyl-1-phenylcyclohexan-1-ol
CID 20692221

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-methyl-3,6-diphenyldioxane-4-carbonitrile?
The IUPAC name of 3-hydroxy-6-methyl-3,6-diphenyldioxane-4-carbonitrile (CID 15324080) is 3-hydroxy-6-methyl-3,6-diphenyldioxane-4-carbonitrile.
What is the SMILES notation for 3-hydroxy-6-methyl-3,6-diphenyldioxane-4-carbonitrile?
The canonical SMILES for 3-hydroxy-6-methyl-3,6-diphenyldioxane-4-carbonitrile is CC1(c2ccccc2)CC(C#N)C(O)(c2ccccc2)OO1.
What is the InChIKey of 3-hydroxy-6-methyl-3,6-diphenyldioxane-4-carbonitrile?
The InChIKey is REXGOCCJPFLAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3/c1-17(14-8-4-2-5-9-14)12-16(13-19)18(20,22-21-17)15-10-6-3-7-11-15/h2-11,16,20H,12H2,1H3.
What are the key properties of 3-hydroxy-6-methyl-3,6-diphenyldioxane-4-carbonitrile?
3-hydroxy-6-methyl-3,6-diphenyldioxane-4-carbonitrile has a molecular weight of 295.34 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-methyl-3,6-diphenyldioxane-4-carbonitrile is sourced from PubChem (CID 15324080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).