2-phenyl-8-phenylmethoxy-4,4a,5,7,8,8a-hexahydro-[1,3]dioxino[5,4-c]pyridine-6-carboxylic acid

C21H23NO5 — CID 66686373

IUPAC2-phenyl-8-phenylmethoxy-4,4a,5,7,8,8a-hexahydro-[1,3]dioxino[5,4-c]pyridine-6-carboxylic acid
SMILESO=C(O)N1CC2COC(c3ccccc3)OC2C(OCc2ccccc2)C1
InChIInChI=1S/C21H23NO5/c23-21(24)22-11-17-14-26-20(16-9-5-2-6-10-16)27-19(17)18(12-22)25-13-15-7-3-1-4-8-15/h1-10,17-20H,11-14H2,(H,23,24)
InChIKeyDLEJWVLGQVRHQJ-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.30
Rot. Bonds4

About 2-phenyl-8-phenylmethoxy-4,4a,5,7,8,8a-hexahydro-[1,3]dioxino[5,4-c]pyridine-6-carboxylic acid

2-phenyl-8-phenylmethoxy-4,4a,5,7,8,8a-hexahydro-[1,3]dioxino[5,4-c]pyridine-6-carboxylic acid (PubChem CID 66686373) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is 2-phenyl-8-phenylmethoxy-4,4a,5,7,8,8a-hexahydro-[1,3]dioxino[5,4-c]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name2-phenyl-8-phenylmethoxy-4,4a,5,7,8,8a-hexahydro-[1,3]dioxino[5,4-c]pyridine-6-carboxylic acid
PubChem CID66686373
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name2-phenyl-8-phenylmethoxy-4,4a,5,7,8,8a-hexahydro-[1,3]dioxino[5,4-c]pyridine-6-carboxylic acid
SMILESO=C(O)N1CC2COC(c3ccccc3)OC2C(OCc2ccccc2)C1
InChIInChI=1S/C21H23NO5/c23-21(24)22-11-17-14-26-20(16-9-5-2-6-10-16)27-19(17)18(12-22)25-13-15-7-3-1-4-8-15/h1-10,17-20H,11-14H2,(H,23,24)
InChIKeyDLEJWVLGQVRHQJ-UHFFFAOYSA-N
XLogP3.30
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-phenyl-8-phenylmethoxy-4,4a,5,7,8,8a-hexahydro-[1,3]dioxino[5,4-c]pyridine-6-carboxylic acid with MolForge

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Related Compounds

(4aR,6S,8S,8aS)-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 51055828
(2R,3aR)-4-methyl-2-phenyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 134582152
(2R,4aS,6S,7S,8R,8aR)-2-phenyl-6,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 124552800
[(4aR,6R,7R,8R,8aS)-7-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
CID 14630272
[(4aR,7R,8S,8aS)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 23394493
[(2S,4aS,6R,7S,8R,8aR)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 10623920
(4aR,8S,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 67157648
(2R,4aR,6S,8S,8aS)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 129388590
(7-acetyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl) acetate
CID 5125864
[(2R,4aR,6S,7R,8S,8aR)-7-acetyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 39355168
(2S,4aR,6S,7R,8S,8aS)-2-phenyl-6,7,8-tris(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 97045413
(2R,4aS,6R,7R,8S,8aR)-2-phenyl-6,7,8-tris(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 71776412

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-8-phenylmethoxy-4,4a,5,7,8,8a-hexahydro-[1,3]dioxino[5,4-c]pyridine-6-carboxylic acid?
The IUPAC name of 2-phenyl-8-phenylmethoxy-4,4a,5,7,8,8a-hexahydro-[1,3]dioxino[5,4-c]pyridine-6-carboxylic acid (CID 66686373) is 2-phenyl-8-phenylmethoxy-4,4a,5,7,8,8a-hexahydro-[1,3]dioxino[5,4-c]pyridine-6-carboxylic acid.
What is the SMILES notation for 2-phenyl-8-phenylmethoxy-4,4a,5,7,8,8a-hexahydro-[1,3]dioxino[5,4-c]pyridine-6-carboxylic acid?
The canonical SMILES for 2-phenyl-8-phenylmethoxy-4,4a,5,7,8,8a-hexahydro-[1,3]dioxino[5,4-c]pyridine-6-carboxylic acid is O=C(O)N1CC2COC(c3ccccc3)OC2C(OCc2ccccc2)C1.
What is the InChIKey of 2-phenyl-8-phenylmethoxy-4,4a,5,7,8,8a-hexahydro-[1,3]dioxino[5,4-c]pyridine-6-carboxylic acid?
The InChIKey is DLEJWVLGQVRHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5/c23-21(24)22-11-17-14-26-20(16-9-5-2-6-10-16)27-19(17)18(12-22)25-13-15-7-3-1-4-8-15/h1-10,17-20H,11-14H2,(H,23,24).
What are the key properties of 2-phenyl-8-phenylmethoxy-4,4a,5,7,8,8a-hexahydro-[1,3]dioxino[5,4-c]pyridine-6-carboxylic acid?
2-phenyl-8-phenylmethoxy-4,4a,5,7,8,8a-hexahydro-[1,3]dioxino[5,4-c]pyridine-6-carboxylic acid has a molecular weight of 369.42 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-8-phenylmethoxy-4,4a,5,7,8,8a-hexahydro-[1,3]dioxino[5,4-c]pyridine-6-carboxylic acid is sourced from PubChem (CID 66686373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).