(9S)-9-ethyl-7-methyl-2,6-diphenyl-4a,6,7,8,9,9a-hexahydro-4H-[1,3]dioxino[5,4-b]oxepine

C23H28O3 — CID 142857405

IUPAC(9S)-9-ethyl-7-methyl-2,6-diphenyl-4a,6,7,8,9,9a-hexahydro-4H-[1,3]dioxino[5,4-b]oxepine
SMILESCC[C@H]1CC(C)C(c2ccccc2)OC2COC(c3ccccc3)OC21
InChIInChI=1S/C23H28O3/c1-3-17-14-16(2)21(18-10-6-4-7-11-18)25-20-15-24-23(26-22(17)20)19-12-8-5-9-13-19/h4-13,16-17,20-23H,3,14-15H2,1-2H3/t16?,17-,20?,21?,22?,23?/m0/s1
InChIKeyGEKKFYXJARDBRN-QBOUSDEDSA-N
MW352.47 g/mol
LogP5.29
Rot. Bonds3

About (9S)-9-ethyl-7-methyl-2,6-diphenyl-4a,6,7,8,9,9a-hexahydro-4H-[1,3]dioxino[5,4-b]oxepine

(9S)-9-ethyl-7-methyl-2,6-diphenyl-4a,6,7,8,9,9a-hexahydro-4H-[1,3]dioxino[5,4-b]oxepine (PubChem CID 142857405) has the molecular formula C23H28O3 and a molecular weight of 352.47 g/mol. Its IUPAC name is (9S)-9-ethyl-7-methyl-2,6-diphenyl-4a,6,7,8,9,9a-hexahydro-4H-[1,3]dioxino[5,4-b]oxepine.

Molecular Properties

Compound Name(9S)-9-ethyl-7-methyl-2,6-diphenyl-4a,6,7,8,9,9a-hexahydro-4H-[1,3]dioxino[5,4-b]oxepine
PubChem CID142857405
Molecular FormulaC23H28O3
Molecular Weight352.47 g/mol
Exact Mass352.20
IUPAC Name(9S)-9-ethyl-7-methyl-2,6-diphenyl-4a,6,7,8,9,9a-hexahydro-4H-[1,3]dioxino[5,4-b]oxepine
SMILESCC[C@H]1CC(C)C(c2ccccc2)OC2COC(c3ccccc3)OC21
InChIInChI=1S/C23H28O3/c1-3-17-14-16(2)21(18-10-6-4-7-11-18)25-20-15-24-23(26-22(17)20)19-12-8-5-9-13-19/h4-13,16-17,20-23H,3,14-15H2,1-2H3/t16?,17-,20?,21?,22?,23?/m0/s1
InChIKeyGEKKFYXJARDBRN-QBOUSDEDSA-N
XLogP5.29
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.47
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (9S)-9-ethyl-7-methyl-2,6-diphenyl-4a,6,7,8,9,9a-hexahydro-4H-[1,3]dioxino[5,4-b]oxepine with MolForge

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Related Compounds

(2S,6S)-4-ethyl-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine
CID 134171336
(1R,2R,4R,7S,9R,12R)-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,7]tridecane
CID 15481441
(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
CID 58060694
(2R,4R,5R,7R,10R)-5-methyl-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane
CID 118103900
4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 630953
(2S,4aR,7R,8R,8aR)-6-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 11414442
(2R,4aR,7S,8R)-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 58060719
(2R,4aR,6S,8R,8aS)-8-ethoxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 70904884
4,11-diphenyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane
CID 4094030
(1R,3R,5S,7S,8R,9S)-5-methyl-11-phenyl-8-phenylmethoxy-2,6,10,12-tetraoxatricyclo[7.4.0.03,7]tridecane
CID 102251540

Frequently Asked Questions

What is the IUPAC name of (9S)-9-ethyl-7-methyl-2,6-diphenyl-4a,6,7,8,9,9a-hexahydro-4H-[1,3]dioxino[5,4-b]oxepine?
The IUPAC name of (9S)-9-ethyl-7-methyl-2,6-diphenyl-4a,6,7,8,9,9a-hexahydro-4H-[1,3]dioxino[5,4-b]oxepine (CID 142857405) is (9S)-9-ethyl-7-methyl-2,6-diphenyl-4a,6,7,8,9,9a-hexahydro-4H-[1,3]dioxino[5,4-b]oxepine.
What is the SMILES notation for (9S)-9-ethyl-7-methyl-2,6-diphenyl-4a,6,7,8,9,9a-hexahydro-4H-[1,3]dioxino[5,4-b]oxepine?
The canonical SMILES for (9S)-9-ethyl-7-methyl-2,6-diphenyl-4a,6,7,8,9,9a-hexahydro-4H-[1,3]dioxino[5,4-b]oxepine is CC[C@H]1CC(C)C(c2ccccc2)OC2COC(c3ccccc3)OC21.
What is the InChIKey of (9S)-9-ethyl-7-methyl-2,6-diphenyl-4a,6,7,8,9,9a-hexahydro-4H-[1,3]dioxino[5,4-b]oxepine?
The InChIKey is GEKKFYXJARDBRN-QBOUSDEDSA-N. The full InChI is InChI=1S/C23H28O3/c1-3-17-14-16(2)21(18-10-6-4-7-11-18)25-20-15-24-23(26-22(17)20)19-12-8-5-9-13-19/h4-13,16-17,20-23H,3,14-15H2,1-2H3/t16?,17-,20?,21?,22?,23?/m0/s1.
What are the key properties of (9S)-9-ethyl-7-methyl-2,6-diphenyl-4a,6,7,8,9,9a-hexahydro-4H-[1,3]dioxino[5,4-b]oxepine?
(9S)-9-ethyl-7-methyl-2,6-diphenyl-4a,6,7,8,9,9a-hexahydro-4H-[1,3]dioxino[5,4-b]oxepine has a molecular weight of 352.47 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-ethyl-7-methyl-2,6-diphenyl-4a,6,7,8,9,9a-hexahydro-4H-[1,3]dioxino[5,4-b]oxepine is sourced from PubChem (CID 142857405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).