(2R,4R,4aS,6S,8aR)-4-[bis(ethylsulfanyl)methyl]-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine

C23H28O4S2 — CID 44588352

IUPAC(2R,4R,4aS,6S,8aR)-4-[bis(ethylsulfanyl)methyl]-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine
SMILESCCSC(SCC)[C@@H]1O[C@H](c2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]21
InChIInChI=1S/C23H28O4S2/c1-3-28-23(29-4-2)20-19-18(25-22(27-20)17-13-9-6-10-14-17)15-24-21(26-19)16-11-7-5-8-12-16/h5-14,18-23H,3-4,15H2,1-2H3/t18-,19+,20-,21+,22-/m1/s1
InChIKeyLDBUJIGWHJRDNE-OQEHDIDLSA-N
MW432.61 g/mol
LogP5.42
Rot. Bonds7

About (2R,4R,4aS,6S,8aR)-4-[bis(ethylsulfanyl)methyl]-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine

(2R,4R,4aS,6S,8aR)-4-[bis(ethylsulfanyl)methyl]-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine (PubChem CID 44588352) has the molecular formula C23H28O4S2 and a molecular weight of 432.61 g/mol. Its IUPAC name is (2R,4R,4aS,6S,8aR)-4-[bis(ethylsulfanyl)methyl]-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine.

Molecular Properties

Compound Name(2R,4R,4aS,6S,8aR)-4-[bis(ethylsulfanyl)methyl]-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine
PubChem CID44588352
Molecular FormulaC23H28O4S2
Molecular Weight432.61 g/mol
Exact Mass432.14
IUPAC Name(2R,4R,4aS,6S,8aR)-4-[bis(ethylsulfanyl)methyl]-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine
SMILESCCSC(SCC)[C@@H]1O[C@H](c2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]21
InChIInChI=1S/C23H28O4S2/c1-3-28-23(29-4-2)20-19-18(25-22(27-20)17-13-9-6-10-14-17)15-24-21(26-19)16-11-7-5-8-12-16/h5-14,18-23H,3-4,15H2,1-2H3/t18-,19+,20-,21+,22-/m1/s1
InChIKeyLDBUJIGWHJRDNE-OQEHDIDLSA-N
XLogP5.42
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.61
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2R,4R,4aS,6S,8aR)-4-[bis(ethylsulfanyl)methyl]-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4R,4aS,6S,8aR)-4-[bis(ethylsulfanyl)methyl]-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine?
The IUPAC name of (2R,4R,4aS,6S,8aR)-4-[bis(ethylsulfanyl)methyl]-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine (CID 44588352) is (2R,4R,4aS,6S,8aR)-4-[bis(ethylsulfanyl)methyl]-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine.
What is the SMILES notation for (2R,4R,4aS,6S,8aR)-4-[bis(ethylsulfanyl)methyl]-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine?
The canonical SMILES for (2R,4R,4aS,6S,8aR)-4-[bis(ethylsulfanyl)methyl]-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine is CCSC(SCC)[C@@H]1O[C@H](c2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]21.
What is the InChIKey of (2R,4R,4aS,6S,8aR)-4-[bis(ethylsulfanyl)methyl]-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine?
The InChIKey is LDBUJIGWHJRDNE-OQEHDIDLSA-N. The full InChI is InChI=1S/C23H28O4S2/c1-3-28-23(29-4-2)20-19-18(25-22(27-20)17-13-9-6-10-14-17)15-24-21(26-19)16-11-7-5-8-12-16/h5-14,18-23H,3-4,15H2,1-2H3/t18-,19+,20-,21+,22-/m1/s1.
What are the key properties of (2R,4R,4aS,6S,8aR)-4-[bis(ethylsulfanyl)methyl]-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine?
(2R,4R,4aS,6S,8aR)-4-[bis(ethylsulfanyl)methyl]-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine has a molecular weight of 432.61 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,4aS,6S,8aR)-4-[bis(ethylsulfanyl)methyl]-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine is sourced from PubChem (CID 44588352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).