(2R,4aR,8aS)-7-(3-oxocyclohexen-1-yl)imino-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-one

C19H19NO5 — CID 7309579

IUPAC(2R,4aR,8aS)-7-(3-oxocyclohexen-1-yl)imino-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-one
SMILESO=C1C=C(/N=C2\C[C@@H]3O[C@H](c4ccccc4)OC[C@H]3OC2=O)CCC1
InChIInChI=1S/C19H19NO5/c21-14-8-4-7-13(9-14)20-15-10-16-17(24-18(15)22)11-23-19(25-16)12-5-2-1-3-6-12/h1-3,5-6,9,16-17,19H,4,7-8,10-11H2/b20-15+/t16-,17+,19+/m0/s1
InChIKeyDOORUHZNLBYANJ-OGPNIPJXSA-N
MW341.36 g/mol
LogP2.49
Rot. Bonds2

About (2R,4aR,8aS)-7-(3-oxocyclohexen-1-yl)imino-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-one

(2R,4aR,8aS)-7-(3-oxocyclohexen-1-yl)imino-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-one (PubChem CID 7309579) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is (2R,4aR,8aS)-7-(3-oxocyclohexen-1-yl)imino-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-one.

Molecular Properties

Compound Name(2R,4aR,8aS)-7-(3-oxocyclohexen-1-yl)imino-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-one
PubChem CID7309579
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name(2R,4aR,8aS)-7-(3-oxocyclohexen-1-yl)imino-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-one
SMILESO=C1C=C(/N=C2\C[C@@H]3O[C@H](c4ccccc4)OC[C@H]3OC2=O)CCC1
InChIInChI=1S/C19H19NO5/c21-14-8-4-7-13(9-14)20-15-10-16-17(24-18(15)22)11-23-19(25-16)12-5-2-1-3-6-12/h1-3,5-6,9,16-17,19H,4,7-8,10-11H2/b20-15+/t16-,17+,19+/m0/s1
InChIKeyDOORUHZNLBYANJ-OGPNIPJXSA-N
XLogP2.49
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (2R,4aR,8aS)-7-(3-oxocyclohexen-1-yl)imino-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-one with MolForge

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Related Compounds

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(1R,3R,7R,9R,11S)-11-phenyl-2,6,10,12-tetraoxatricyclo[7.4.0.03,7]tridecan-5-one
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CID 56924621
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CID 15481441
4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
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CID 129359856
(2R)-2-[(2S,4R)-2-phenyl-1,3-dioxolan-4-yl]piperidine
CID 98104651
(2S,4aR,8aR)-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine
CID 23248380
(1R,10R)-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane
CID 144720661
(1R,2R,4R,7S,10R)-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane
CID 126969884
(2S,4S)-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane
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Frequently Asked Questions

What is the IUPAC name of (2R,4aR,8aS)-7-(3-oxocyclohexen-1-yl)imino-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-one?
The IUPAC name of (2R,4aR,8aS)-7-(3-oxocyclohexen-1-yl)imino-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-one (CID 7309579) is (2R,4aR,8aS)-7-(3-oxocyclohexen-1-yl)imino-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-one.
What is the SMILES notation for (2R,4aR,8aS)-7-(3-oxocyclohexen-1-yl)imino-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-one?
The canonical SMILES for (2R,4aR,8aS)-7-(3-oxocyclohexen-1-yl)imino-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-one is O=C1C=C(/N=C2\C[C@@H]3O[C@H](c4ccccc4)OC[C@H]3OC2=O)CCC1.
What is the InChIKey of (2R,4aR,8aS)-7-(3-oxocyclohexen-1-yl)imino-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-one?
The InChIKey is DOORUHZNLBYANJ-OGPNIPJXSA-N. The full InChI is InChI=1S/C19H19NO5/c21-14-8-4-7-13(9-14)20-15-10-16-17(24-18(15)22)11-23-19(25-16)12-5-2-1-3-6-12/h1-3,5-6,9,16-17,19H,4,7-8,10-11H2/b20-15+/t16-,17+,19+/m0/s1.
What are the key properties of (2R,4aR,8aS)-7-(3-oxocyclohexen-1-yl)imino-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-one?
(2R,4aR,8aS)-7-(3-oxocyclohexen-1-yl)imino-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-one has a molecular weight of 341.36 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,8aS)-7-(3-oxocyclohexen-1-yl)imino-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-one is sourced from PubChem (CID 7309579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).