4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane

C20H20O5 — CID 630953

IUPAC4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
SMILESc1ccc(C2OCC3OCC4OC(c5ccccc5)OC4C3O2)cc1
InChIInChI=1S/C20H20O5/c1-3-7-13(8-4-1)19-22-11-15-17(24-19)18-16(12-21-15)23-20(25-18)14-9-5-2-6-10-14/h1-10,15-20H,11-12H2
InChIKeyJRSWNJWFTMPKFA-UHFFFAOYSA-N
MW340.38 g/mol
LogP2.98
Rot. Bonds2

About 4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane

4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane (PubChem CID 630953) has the molecular formula C20H20O5 and a molecular weight of 340.38 g/mol. Its IUPAC name is 4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane.

Molecular Properties

Compound Name4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
PubChem CID630953
Molecular FormulaC20H20O5
Molecular Weight340.38 g/mol
Exact Mass340.13
IUPAC Name4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
SMILESc1ccc(C2OCC3OCC4OC(c5ccccc5)OC4C3O2)cc1
InChIInChI=1S/C20H20O5/c1-3-7-13(8-4-1)19-22-11-15-17(24-19)18-16(12-21-15)23-20(25-18)14-9-5-2-6-10-14/h1-10,15-20H,11-12H2
InChIKeyJRSWNJWFTMPKFA-UHFFFAOYSA-N
XLogP2.98
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(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
CID 58060694
(1R,10R)-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane
CID 144720661
(1R,2R,4R,7S,9R,12R)-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,7]tridecane
CID 15481441
(4R,4aR,6R,8aS)-6-phenyl-4-[(4R)-2-phenyl-1,3-dioxolan-4-yl]-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine
CID 23252784
4,11-diphenyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane
CID 4094030
(8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 45050715
(2S,4aR,7S,8R,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 97267898
(2S,4R,4aR,6R,8aS)-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carbaldehyde
CID 680159
(2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)methanediol
CID 20701635
(2S,6S)-4-ethyl-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine
CID 134171336
(2R,4R,5R,7R,10R)-5-methyl-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane
CID 118103900

Frequently Asked Questions

What is the IUPAC name of 4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane?
The IUPAC name of 4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane (CID 630953) is 4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane.
What is the SMILES notation for 4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane?
The canonical SMILES for 4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane is c1ccc(C2OCC3OCC4OC(c5ccccc5)OC4C3O2)cc1.
What is the InChIKey of 4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane?
The InChIKey is JRSWNJWFTMPKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O5/c1-3-7-13(8-4-1)19-22-11-15-17(24-19)18-16(12-21-15)23-20(25-18)14-9-5-2-6-10-14/h1-10,15-20H,11-12H2.
What are the key properties of 4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane?
4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane has a molecular weight of 340.38 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane is sourced from PubChem (CID 630953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).