(4aR,9aS)-2,2-ditert-butyl-6-phenylsulfanyl-4a,6,7,9a-tetrahydro-4H-[1,3,2]dioxasilino[5,4-b]oxepine

C21H32O3SSi — CID 10668258

IUPAC(4aR,9aS)-2,2-ditert-butyl-6-phenylsulfanyl-4a,6,7,9a-tetrahydro-4H-[1,3,2]dioxasilino[5,4-b]oxepine
SMILESCC(C)(C)[Si]1(C(C)(C)C)OC[C@H]2OC(Sc3ccccc3)CC=C[C@@H]2O1
InChIInChI=1S/C21H32O3SSi/c1-20(2,3)26(21(4,5)6)22-15-18-17(24-26)13-10-14-19(23-18)25-16-11-8-7-9-12-16/h7-13,17-19H,14-15H2,1-6H3/t17-,18+,19?/m0/s1
InChIKeyVCNFFNCUUSHSLL-PAMZHZACSA-N
MW392.64 g/mol
LogP5.91
Rot. Bonds2

About (4aR,9aS)-2,2-ditert-butyl-6-phenylsulfanyl-4a,6,7,9a-tetrahydro-4H-[1,3,2]dioxasilino[5,4-b]oxepine

(4aR,9aS)-2,2-ditert-butyl-6-phenylsulfanyl-4a,6,7,9a-tetrahydro-4H-[1,3,2]dioxasilino[5,4-b]oxepine (PubChem CID 10668258) has the molecular formula C21H32O3SSi and a molecular weight of 392.64 g/mol. Its IUPAC name is (4aR,9aS)-2,2-ditert-butyl-6-phenylsulfanyl-4a,6,7,9a-tetrahydro-4H-[1,3,2]dioxasilino[5,4-b]oxepine.

Molecular Properties

Compound Name(4aR,9aS)-2,2-ditert-butyl-6-phenylsulfanyl-4a,6,7,9a-tetrahydro-4H-[1,3,2]dioxasilino[5,4-b]oxepine
PubChem CID10668258
Molecular FormulaC21H32O3SSi
Molecular Weight392.64 g/mol
Exact Mass392.18
IUPAC Name(4aR,9aS)-2,2-ditert-butyl-6-phenylsulfanyl-4a,6,7,9a-tetrahydro-4H-[1,3,2]dioxasilino[5,4-b]oxepine
SMILESCC(C)(C)[Si]1(C(C)(C)C)OC[C@H]2OC(Sc3ccccc3)CC=C[C@@H]2O1
InChIInChI=1S/C21H32O3SSi/c1-20(2,3)26(21(4,5)6)22-15-18-17(24-26)13-10-14-19(23-18)25-16-11-8-7-9-12-16/h7-13,17-19H,14-15H2,1-6H3/t17-,18+,19?/m0/s1
InChIKeyVCNFFNCUUSHSLL-PAMZHZACSA-N
XLogP5.91
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.64
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4aR,9aS)-2,2-ditert-butyl-6-phenylsulfanyl-4a,6,7,9a-tetrahydro-4H-[1,3,2]dioxasilino[5,4-b]oxepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aR,9aS)-2,2-ditert-butyl-6-phenylsulfanyl-4a,6,7,9a-tetrahydro-4H-[1,3,2]dioxasilino[5,4-b]oxepine?
The IUPAC name of (4aR,9aS)-2,2-ditert-butyl-6-phenylsulfanyl-4a,6,7,9a-tetrahydro-4H-[1,3,2]dioxasilino[5,4-b]oxepine (CID 10668258) is (4aR,9aS)-2,2-ditert-butyl-6-phenylsulfanyl-4a,6,7,9a-tetrahydro-4H-[1,3,2]dioxasilino[5,4-b]oxepine.
What is the SMILES notation for (4aR,9aS)-2,2-ditert-butyl-6-phenylsulfanyl-4a,6,7,9a-tetrahydro-4H-[1,3,2]dioxasilino[5,4-b]oxepine?
The canonical SMILES for (4aR,9aS)-2,2-ditert-butyl-6-phenylsulfanyl-4a,6,7,9a-tetrahydro-4H-[1,3,2]dioxasilino[5,4-b]oxepine is CC(C)(C)[Si]1(C(C)(C)C)OC[C@H]2OC(Sc3ccccc3)CC=C[C@@H]2O1.
What is the InChIKey of (4aR,9aS)-2,2-ditert-butyl-6-phenylsulfanyl-4a,6,7,9a-tetrahydro-4H-[1,3,2]dioxasilino[5,4-b]oxepine?
The InChIKey is VCNFFNCUUSHSLL-PAMZHZACSA-N. The full InChI is InChI=1S/C21H32O3SSi/c1-20(2,3)26(21(4,5)6)22-15-18-17(24-26)13-10-14-19(23-18)25-16-11-8-7-9-12-16/h7-13,17-19H,14-15H2,1-6H3/t17-,18+,19?/m0/s1.
What are the key properties of (4aR,9aS)-2,2-ditert-butyl-6-phenylsulfanyl-4a,6,7,9a-tetrahydro-4H-[1,3,2]dioxasilino[5,4-b]oxepine?
(4aR,9aS)-2,2-ditert-butyl-6-phenylsulfanyl-4a,6,7,9a-tetrahydro-4H-[1,3,2]dioxasilino[5,4-b]oxepine has a molecular weight of 392.64 g/mol, XLogP of 5.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,9aS)-2,2-ditert-butyl-6-phenylsulfanyl-4a,6,7,9a-tetrahydro-4H-[1,3,2]dioxasilino[5,4-b]oxepine is sourced from PubChem (CID 10668258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).