(4aR,8aS)-2,2-ditert-butyl-6-phenylsulfanyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasiline

C20H30O3SSi — CID 11164842

IUPAC(4aR,8aS)-2,2-ditert-butyl-6-phenylsulfanyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasiline
SMILESCC(C)(C)[Si]1(C(C)(C)C)OC[C@H]2OC(Sc3ccccc3)=CC[C@@H]2O1
InChIInChI=1S/C20H30O3SSi/c1-19(2,3)25(20(4,5)6)21-14-17-16(23-25)12-13-18(22-17)24-15-10-8-7-9-11-15/h7-11,13,16-17H,12,14H2,1-6H3/t16-,17+/m0/s1
InChIKeyDCIKMLFKBUDNIL-DLBZAZTESA-N
MW378.61 g/mol
LogP5.87
Rot. Bonds2

About (4aR,8aS)-2,2-ditert-butyl-6-phenylsulfanyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasiline

(4aR,8aS)-2,2-ditert-butyl-6-phenylsulfanyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasiline (PubChem CID 11164842) has the molecular formula C20H30O3SSi and a molecular weight of 378.61 g/mol. Its IUPAC name is (4aR,8aS)-2,2-ditert-butyl-6-phenylsulfanyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasiline.

Molecular Properties

Compound Name(4aR,8aS)-2,2-ditert-butyl-6-phenylsulfanyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasiline
PubChem CID11164842
Molecular FormulaC20H30O3SSi
Molecular Weight378.61 g/mol
Exact Mass378.17
IUPAC Name(4aR,8aS)-2,2-ditert-butyl-6-phenylsulfanyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasiline
SMILESCC(C)(C)[Si]1(C(C)(C)C)OC[C@H]2OC(Sc3ccccc3)=CC[C@@H]2O1
InChIInChI=1S/C20H30O3SSi/c1-19(2,3)25(20(4,5)6)21-14-17-16(23-25)12-13-18(22-17)24-15-10-8-7-9-11-15/h7-11,13,16-17H,12,14H2,1-6H3/t16-,17+/m0/s1
InChIKeyDCIKMLFKBUDNIL-DLBZAZTESA-N
XLogP5.87
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.61
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-2,2-ditert-butyl-6-phenylsulfanyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasiline?
The IUPAC name of (4aR,8aS)-2,2-ditert-butyl-6-phenylsulfanyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasiline (CID 11164842) is (4aR,8aS)-2,2-ditert-butyl-6-phenylsulfanyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasiline.
What is the SMILES notation for (4aR,8aS)-2,2-ditert-butyl-6-phenylsulfanyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasiline?
The canonical SMILES for (4aR,8aS)-2,2-ditert-butyl-6-phenylsulfanyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasiline is CC(C)(C)[Si]1(C(C)(C)C)OC[C@H]2OC(Sc3ccccc3)=CC[C@@H]2O1.
What is the InChIKey of (4aR,8aS)-2,2-ditert-butyl-6-phenylsulfanyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasiline?
The InChIKey is DCIKMLFKBUDNIL-DLBZAZTESA-N. The full InChI is InChI=1S/C20H30O3SSi/c1-19(2,3)25(20(4,5)6)21-14-17-16(23-25)12-13-18(22-17)24-15-10-8-7-9-11-15/h7-11,13,16-17H,12,14H2,1-6H3/t16-,17+/m0/s1.
What are the key properties of (4aR,8aS)-2,2-ditert-butyl-6-phenylsulfanyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasiline?
(4aR,8aS)-2,2-ditert-butyl-6-phenylsulfanyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasiline has a molecular weight of 378.61 g/mol, XLogP of 5.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-2,2-ditert-butyl-6-phenylsulfanyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasiline is sourced from PubChem (CID 11164842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).