4-(2-hydroxyphenyl)-3-methyl-4,4a,5,6,7,7a-hexahydrocyclopenta[e][1,3]oxazin-2-one

C14H17NO3 — CID 12638728

IUPAC4-(2-hydroxyphenyl)-3-methyl-4,4a,5,6,7,7a-hexahydrocyclopenta[e][1,3]oxazin-2-one
SMILESCN1C(=O)OC2CCCC2C1c1ccccc1O
InChIInChI=1S/C14H17NO3/c1-15-13(9-5-2-3-7-11(9)16)10-6-4-8-12(10)18-14(15)17/h2-3,5,7,10,12-13,16H,4,6,8H2,1H3
InChIKeyJCFAOTARHFDZKR-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.68
Rot. Bonds1

About 4-(2-hydroxyphenyl)-3-methyl-4,4a,5,6,7,7a-hexahydrocyclopenta[e][1,3]oxazin-2-one

4-(2-hydroxyphenyl)-3-methyl-4,4a,5,6,7,7a-hexahydrocyclopenta[e][1,3]oxazin-2-one (PubChem CID 12638728) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 4-(2-hydroxyphenyl)-3-methyl-4,4a,5,6,7,7a-hexahydrocyclopenta[e][1,3]oxazin-2-one.

Molecular Properties

Compound Name4-(2-hydroxyphenyl)-3-methyl-4,4a,5,6,7,7a-hexahydrocyclopenta[e][1,3]oxazin-2-one
PubChem CID12638728
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name4-(2-hydroxyphenyl)-3-methyl-4,4a,5,6,7,7a-hexahydrocyclopenta[e][1,3]oxazin-2-one
SMILESCN1C(=O)OC2CCCC2C1c1ccccc1O
InChIInChI=1S/C14H17NO3/c1-15-13(9-5-2-3-7-11(9)16)10-6-4-8-12(10)18-14(15)17/h2-3,5,7,10,12-13,16H,4,6,8H2,1H3
InChIKeyJCFAOTARHFDZKR-UHFFFAOYSA-N
XLogP2.68
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 4-(2-hydroxyphenyl)-3-methyl-4,4a,5,6,7,7a-hexahydrocyclopenta[e][1,3]oxazin-2-one with MolForge

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Related Compounds

4-(2-hydroxyphenyl)-3-methyl-1,3-oxazinan-2-one
CID 105460035
4-(fluoromethyl)-5-(2-hydroxyphenyl)-1-methylpyrrolidin-2-one
CID 83855912
2-(2-hydroxyphenyl)-1-methylpyrrolidin-3-ol
CID 105446964
2-(1-methyl-2,3,4,4a,5,9b-hexahydroindeno[1,2-b]pyridin-5-yl)phenol
CID 54425276
(4R,4aS,5R,8aR)-4-(2-hydroxyphenyl)-3,5,8-trimethyl-1,4,4a,5,6,8a-hexahydropyrimido[4,5-d]pyrimidine-2,7-dione
CID 928392
1-cyclopropyl-4-hydroxy-5-(2-hydroxyphenyl)pyrrolidin-2-one
CID 105492461
7-(2-hydroxyphenyl)-6-oxaspiro[3.4]octan-5-one
CID 57332794
(1R,2R,4S,5S)-3-methyl-2,4-bis(2-methylphenyl)-3-azabicyclo[3.3.1]nonan-9-ol
CID 15685658
2,5-bis(2-hydroxyphenyl)cyclopentan-1-one
CID 18760303
2-[(2R,4aS,6R,8aS)-2-(2-hydroxyphenyl)-3,7-dimethyl-2,4,4a,6,8,8a-hexahydro-[1,3]oxazino[6,5-e][1,3]oxazin-6-yl]phenol
CID 11792584
5-(2-hydroxyphenyl)-3-(2-methylpropyl)-1,3-oxazolidin-2-one
CID 83896552
(1S,2S,4S,5S)-2,4-bis(2-hydroxyphenyl)-3-azoniabicyclo[3.3.1]nonan-9-one
CID 23350779

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyphenyl)-3-methyl-4,4a,5,6,7,7a-hexahydrocyclopenta[e][1,3]oxazin-2-one?
The IUPAC name of 4-(2-hydroxyphenyl)-3-methyl-4,4a,5,6,7,7a-hexahydrocyclopenta[e][1,3]oxazin-2-one (CID 12638728) is 4-(2-hydroxyphenyl)-3-methyl-4,4a,5,6,7,7a-hexahydrocyclopenta[e][1,3]oxazin-2-one.
What is the SMILES notation for 4-(2-hydroxyphenyl)-3-methyl-4,4a,5,6,7,7a-hexahydrocyclopenta[e][1,3]oxazin-2-one?
The canonical SMILES for 4-(2-hydroxyphenyl)-3-methyl-4,4a,5,6,7,7a-hexahydrocyclopenta[e][1,3]oxazin-2-one is CN1C(=O)OC2CCCC2C1c1ccccc1O.
What is the InChIKey of 4-(2-hydroxyphenyl)-3-methyl-4,4a,5,6,7,7a-hexahydrocyclopenta[e][1,3]oxazin-2-one?
The InChIKey is JCFAOTARHFDZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-15-13(9-5-2-3-7-11(9)16)10-6-4-8-12(10)18-14(15)17/h2-3,5,7,10,12-13,16H,4,6,8H2,1H3.
What are the key properties of 4-(2-hydroxyphenyl)-3-methyl-4,4a,5,6,7,7a-hexahydrocyclopenta[e][1,3]oxazin-2-one?
4-(2-hydroxyphenyl)-3-methyl-4,4a,5,6,7,7a-hexahydrocyclopenta[e][1,3]oxazin-2-one has a molecular weight of 247.29 g/mol, XLogP of 2.68, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyphenyl)-3-methyl-4,4a,5,6,7,7a-hexahydrocyclopenta[e][1,3]oxazin-2-one is sourced from PubChem (CID 12638728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).