9-(3-hydroxypropyl)-3-phenyl-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one

C20H25NO4 — CID 74252980

IUPAC9-(3-hydroxypropyl)-3-phenyl-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one
SMILESO=C1C(c2ccccc2)=COC2C1CCC1OCN(CCCO)CC12
InChIInChI=1S/C20H25NO4/c22-10-4-9-21-11-16-18(25-13-21)8-7-15-19(23)17(12-24-20(15)16)14-5-2-1-3-6-14/h1-3,5-6,12,15-16,18,20,22H,4,7-11,13H2
InChIKeyYRJOVGOZZJCJEP-UHFFFAOYSA-N
MW343.42 g/mol
LogP2.06
Rot. Bonds4

About 9-(3-hydroxypropyl)-3-phenyl-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one

9-(3-hydroxypropyl)-3-phenyl-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one (PubChem CID 74252980) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is 9-(3-hydroxypropyl)-3-phenyl-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one.

Molecular Properties

Compound Name9-(3-hydroxypropyl)-3-phenyl-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one
PubChem CID74252980
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name9-(3-hydroxypropyl)-3-phenyl-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one
SMILESO=C1C(c2ccccc2)=COC2C1CCC1OCN(CCCO)CC12
InChIInChI=1S/C20H25NO4/c22-10-4-9-21-11-16-18(25-13-21)8-7-15-19(23)17(12-24-20(15)16)14-5-2-1-3-6-14/h1-3,5-6,12,15-16,18,20,22H,4,7-11,13H2
InChIKeyYRJOVGOZZJCJEP-UHFFFAOYSA-N
XLogP2.06
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-(3-hydroxypropyl)-3-phenyl-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one?
The IUPAC name of 9-(3-hydroxypropyl)-3-phenyl-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one (CID 74252980) is 9-(3-hydroxypropyl)-3-phenyl-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one.
What is the SMILES notation for 9-(3-hydroxypropyl)-3-phenyl-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one?
The canonical SMILES for 9-(3-hydroxypropyl)-3-phenyl-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one is O=C1C(c2ccccc2)=COC2C1CCC1OCN(CCCO)CC12.
What is the InChIKey of 9-(3-hydroxypropyl)-3-phenyl-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one?
The InChIKey is YRJOVGOZZJCJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4/c22-10-4-9-21-11-16-18(25-13-21)8-7-15-19(23)17(12-24-20(15)16)14-5-2-1-3-6-14/h1-3,5-6,12,15-16,18,20,22H,4,7-11,13H2.
What are the key properties of 9-(3-hydroxypropyl)-3-phenyl-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one?
9-(3-hydroxypropyl)-3-phenyl-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one has a molecular weight of 343.42 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-hydroxypropyl)-3-phenyl-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one is sourced from PubChem (CID 74252980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).