(1R,3S,5S)-1,3-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-5-phenyl-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[4,3-c][1,4]oxazin-8-one;2,3-dihydro-1,4-benzodioxine-6-carbaldehyde;(5S)-5-phenylmorpholin-2-one

C47H44N2O12 — CID 158855683

IUPAC(1R,3S,5S)-1,3-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-5-phenyl-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[4,3-c][1,4]oxazin-8-one;2,3-dihydro-1,4-benzodioxine-6-carbaldehyde;(5S)-5-phenylmorpholin-2-one
SMILESO=C1CN[C@@H](c2ccccc2)CO1.O=C1OC[C@H](c2ccccc2)N2C1[C@@H](c1ccc3c(c1)OCCO3)O[C@H]2c1ccc2c(c1)OCCO2.O=Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C28H25NO7.C10H11NO2.C9H8O3/c30-28-25-26(18-6-8-21-23(14-18)33-12-10-31-21)36-27(19-7-9-22-24(15-19)34-13-11-32-22)29(25)20(16-35-28)17-4-2-1-3-5-17;12-10-6-11-9(7-13-10)8-4-2-1-3-5-8;10-6-7-1-2-8-9(5-7)12-4-3-11-8/h1-9,14-15,20,25-27H,10-13,16H2;1-5,9,11H,6-7H2;1-2,5-6H,3-4H2/t20-,25?,26-,27+;9-;/m11./s1
InChIKeyJAADCJNVSPSLFB-AYQFBCRHSA-N
MW828.87 g/mol
LogP6.11
Rot. Bonds5

About (1R,3S,5S)-1,3-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-5-phenyl-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[4,3-c][1,4]oxazin-8-one;2,3-dihydro-1,4-benzodioxine-6-carbaldehyde;(5S)-5-phenylmorpholin-2-one

(1R,3S,5S)-1,3-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-5-phenyl-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[4,3-c][1,4]oxazin-8-one;2,3-dihydro-1,4-benzodioxine-6-carbaldehyde;(5S)-5-phenylmorpholin-2-one (PubChem CID 158855683) has the molecular formula C47H44N2O12 and a molecular weight of 828.87 g/mol. Its IUPAC name is (1R,3S,5S)-1,3-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-5-phenyl-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[4,3-c][1,4]oxazin-8-one;2,3-dihydro-1,4-benzodioxine-6-carbaldehyde;(5S)-5-phenylmorpholin-2-one.

Molecular Properties

Compound Name(1R,3S,5S)-1,3-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-5-phenyl-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[4,3-c][1,4]oxazin-8-one;2,3-dihydro-1,4-benzodioxine-6-carbaldehyde;(5S)-5-phenylmorpholin-2-one
PubChem CID158855683
Molecular FormulaC47H44N2O12
Molecular Weight828.87 g/mol
Exact Mass828.29
IUPAC Name(1R,3S,5S)-1,3-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-5-phenyl-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[4,3-c][1,4]oxazin-8-one;2,3-dihydro-1,4-benzodioxine-6-carbaldehyde;(5S)-5-phenylmorpholin-2-one
SMILESO=C1CN[C@@H](c2ccccc2)CO1.O=C1OC[C@H](c2ccccc2)N2C1[C@@H](c1ccc3c(c1)OCCO3)O[C@H]2c1ccc2c(c1)OCCO2.O=Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C28H25NO7.C10H11NO2.C9H8O3/c30-28-25-26(18-6-8-21-23(14-18)33-12-10-31-21)36-27(19-7-9-22-24(15-19)34-13-11-32-22)29(25)20(16-35-28)17-4-2-1-3-5-17;12-10-6-11-9(7-13-10)8-4-2-1-3-5-8;10-6-7-1-2-8-9(5-7)12-4-3-11-8/h1-9,14-15,20,25-27H,10-13,16H2;1-5,9,11H,6-7H2;1-2,5-6H,3-4H2/t20-,25?,26-,27+;9-;/m11./s1
InChIKeyJAADCJNVSPSLFB-AYQFBCRHSA-N
XLogP6.11
TPSA149.55 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500828.87
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5S)-1,3-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-5-phenyl-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[4,3-c][1,4]oxazin-8-one;2,3-dihydro-1,4-benzodioxine-6-carbaldehyde;(5S)-5-phenylmorpholin-2-one?
The IUPAC name of (1R,3S,5S)-1,3-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-5-phenyl-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[4,3-c][1,4]oxazin-8-one;2,3-dihydro-1,4-benzodioxine-6-carbaldehyde;(5S)-5-phenylmorpholin-2-one (CID 158855683) is (1R,3S,5S)-1,3-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-5-phenyl-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[4,3-c][1,4]oxazin-8-one;2,3-dihydro-1,4-benzodioxine-6-carbaldehyde;(5S)-5-phenylmorpholin-2-one.
What is the SMILES notation for (1R,3S,5S)-1,3-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-5-phenyl-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[4,3-c][1,4]oxazin-8-one;2,3-dihydro-1,4-benzodioxine-6-carbaldehyde;(5S)-5-phenylmorpholin-2-one?
The canonical SMILES for (1R,3S,5S)-1,3-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-5-phenyl-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[4,3-c][1,4]oxazin-8-one;2,3-dihydro-1,4-benzodioxine-6-carbaldehyde;(5S)-5-phenylmorpholin-2-one is O=C1CN[C@@H](c2ccccc2)CO1.O=C1OC[C@H](c2ccccc2)N2C1[C@@H](c1ccc3c(c1)OCCO3)O[C@H]2c1ccc2c(c1)OCCO2.O=Cc1ccc2c(c1)OCCO2.
What is the InChIKey of (1R,3S,5S)-1,3-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-5-phenyl-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[4,3-c][1,4]oxazin-8-one;2,3-dihydro-1,4-benzodioxine-6-carbaldehyde;(5S)-5-phenylmorpholin-2-one?
The InChIKey is JAADCJNVSPSLFB-AYQFBCRHSA-N. The full InChI is InChI=1S/C28H25NO7.C10H11NO2.C9H8O3/c30-28-25-26(18-6-8-21-23(14-18)33-12-10-31-21)36-27(19-7-9-22-24(15-19)34-13-11-32-22)29(25)20(16-35-28)17-4-2-1-3-5-17;12-10-6-11-9(7-13-10)8-4-2-1-3-5-8;10-6-7-1-2-8-9(5-7)12-4-3-11-8/h1-9,14-15,20,25-27H,10-13,16H2;1-5,9,11H,6-7H2;1-2,5-6H,3-4H2/t20-,25?,26-,27+;9-;/m11./s1.
What are the key properties of (1R,3S,5S)-1,3-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-5-phenyl-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[4,3-c][1,4]oxazin-8-one;2,3-dihydro-1,4-benzodioxine-6-carbaldehyde;(5S)-5-phenylmorpholin-2-one?
(1R,3S,5S)-1,3-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-5-phenyl-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[4,3-c][1,4]oxazin-8-one;2,3-dihydro-1,4-benzodioxine-6-carbaldehyde;(5S)-5-phenylmorpholin-2-one has a molecular weight of 828.87 g/mol, XLogP of 6.11, 5 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5S)-1,3-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-5-phenyl-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[4,3-c][1,4]oxazin-8-one;2,3-dihydro-1,4-benzodioxine-6-carbaldehyde;(5S)-5-phenylmorpholin-2-one is sourced from PubChem (CID 158855683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).