(3aR,9aR)-2,2-ditert-butyl-3a,4,9,9a-tetrahydrobenzo[f][1,3,2]benzodioxasilole

C18H28O2Si — CID 6427383

IUPAC(3aR,9aR)-2,2-ditert-butyl-3a,4,9,9a-tetrahydrobenzo[f][1,3,2]benzodioxasilole
SMILESCC(C)(C)[Si]1(C(C)(C)C)O[C@@H]2Cc3ccccc3C[C@H]2O1
InChIInChI=1S/C18H28O2Si/c1-17(2,3)21(18(4,5)6)19-15-11-13-9-7-8-10-14(13)12-16(15)20-21/h7-10,15-16H,11-12H2,1-6H3/t15-,16-/m1/s1
InChIKeyZGGDUGVGAUHMTA-HZPDHXFCSA-N
MW304.51 g/mol
LogP4.61
Rot. Bonds

About (3aR,9aR)-2,2-ditert-butyl-3a,4,9,9a-tetrahydrobenzo[f][1,3,2]benzodioxasilole

(3aR,9aR)-2,2-ditert-butyl-3a,4,9,9a-tetrahydrobenzo[f][1,3,2]benzodioxasilole (PubChem CID 6427383) has the molecular formula C18H28O2Si and a molecular weight of 304.51 g/mol. Its IUPAC name is (3aR,9aR)-2,2-ditert-butyl-3a,4,9,9a-tetrahydrobenzo[f][1,3,2]benzodioxasilole.

Molecular Properties

Compound Name(3aR,9aR)-2,2-ditert-butyl-3a,4,9,9a-tetrahydrobenzo[f][1,3,2]benzodioxasilole
PubChem CID6427383
Molecular FormulaC18H28O2Si
Molecular Weight304.51 g/mol
Exact Mass304.19
IUPAC Name(3aR,9aR)-2,2-ditert-butyl-3a,4,9,9a-tetrahydrobenzo[f][1,3,2]benzodioxasilole
SMILESCC(C)(C)[Si]1(C(C)(C)C)O[C@@H]2Cc3ccccc3C[C@H]2O1
InChIInChI=1S/C18H28O2Si/c1-17(2,3)21(18(4,5)6)19-15-11-13-9-7-8-10-14(13)12-16(15)20-21/h7-10,15-16H,11-12H2,1-6H3/t15-,16-/m1/s1
InChIKeyZGGDUGVGAUHMTA-HZPDHXFCSA-N
XLogP4.61
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.51
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (3aR,9aR)-2,2-ditert-butyl-3a,4,9,9a-tetrahydrobenzo[f][1,3,2]benzodioxasilole?
The IUPAC name of (3aR,9aR)-2,2-ditert-butyl-3a,4,9,9a-tetrahydrobenzo[f][1,3,2]benzodioxasilole (CID 6427383) is (3aR,9aR)-2,2-ditert-butyl-3a,4,9,9a-tetrahydrobenzo[f][1,3,2]benzodioxasilole.
What is the SMILES notation for (3aR,9aR)-2,2-ditert-butyl-3a,4,9,9a-tetrahydrobenzo[f][1,3,2]benzodioxasilole?
The canonical SMILES for (3aR,9aR)-2,2-ditert-butyl-3a,4,9,9a-tetrahydrobenzo[f][1,3,2]benzodioxasilole is CC(C)(C)[Si]1(C(C)(C)C)O[C@@H]2Cc3ccccc3C[C@H]2O1.
What is the InChIKey of (3aR,9aR)-2,2-ditert-butyl-3a,4,9,9a-tetrahydrobenzo[f][1,3,2]benzodioxasilole?
The InChIKey is ZGGDUGVGAUHMTA-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H28O2Si/c1-17(2,3)21(18(4,5)6)19-15-11-13-9-7-8-10-14(13)12-16(15)20-21/h7-10,15-16H,11-12H2,1-6H3/t15-,16-/m1/s1.
What are the key properties of (3aR,9aR)-2,2-ditert-butyl-3a,4,9,9a-tetrahydrobenzo[f][1,3,2]benzodioxasilole?
(3aR,9aR)-2,2-ditert-butyl-3a,4,9,9a-tetrahydrobenzo[f][1,3,2]benzodioxasilole has a molecular weight of 304.51 g/mol, XLogP of 4.61, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9aR)-2,2-ditert-butyl-3a,4,9,9a-tetrahydrobenzo[f][1,3,2]benzodioxasilole is sourced from PubChem (CID 6427383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).