(3aS,11bR)-2,2-ditert-butyl-3a,11b-dihydrophenanthro[9,10-d][1,3,2]dioxasilole

C22H28O2Si — CID 6427380

IUPAC(3aS,11bR)-2,2-ditert-butyl-3a,11b-dihydrophenanthro[9,10-d][1,3,2]dioxasilole
SMILESCC(C)(C)[Si]1(C(C)(C)C)O[C@@H]2c3ccccc3-c3ccccc3[C@@H]2O1
InChIInChI=1S/C22H28O2Si/c1-21(2,3)25(22(4,5)6)23-19-17-13-9-7-11-15(17)16-12-8-10-14-18(16)20(19)24-25/h7-14,19-20H,1-6H3/t19-,20+
InChIKeyWEEBMLUMSOLDIX-BGYRXZFFSA-N
MW352.55 g/mol
LogP6.54
Rot. Bonds

About (3aS,11bR)-2,2-ditert-butyl-3a,11b-dihydrophenanthro[9,10-d][1,3,2]dioxasilole

(3aS,11bR)-2,2-ditert-butyl-3a,11b-dihydrophenanthro[9,10-d][1,3,2]dioxasilole (PubChem CID 6427380) has the molecular formula C22H28O2Si and a molecular weight of 352.55 g/mol. Its IUPAC name is (3aS,11bR)-2,2-ditert-butyl-3a,11b-dihydrophenanthro[9,10-d][1,3,2]dioxasilole.

Molecular Properties

Compound Name(3aS,11bR)-2,2-ditert-butyl-3a,11b-dihydrophenanthro[9,10-d][1,3,2]dioxasilole
PubChem CID6427380
Molecular FormulaC22H28O2Si
Molecular Weight352.55 g/mol
Exact Mass352.19
IUPAC Name(3aS,11bR)-2,2-ditert-butyl-3a,11b-dihydrophenanthro[9,10-d][1,3,2]dioxasilole
SMILESCC(C)(C)[Si]1(C(C)(C)C)O[C@@H]2c3ccccc3-c3ccccc3[C@@H]2O1
InChIInChI=1S/C22H28O2Si/c1-21(2,3)25(22(4,5)6)23-19-17-13-9-7-11-15(17)16-12-8-10-14-18(16)20(19)24-25/h7-14,19-20H,1-6H3/t19-,20+
InChIKeyWEEBMLUMSOLDIX-BGYRXZFFSA-N
XLogP6.54
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.55
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9-[2-(9H-fluoren-9-yl)propan-2-yl]-9H-fluorene
CID 22619280
(3aR,9aR)-2,2-ditert-butyl-3a,4,9,9a-tetrahydrobenzo[f][1,3,2]benzodioxasilole
CID 6427383
9-(2,2-dimethylpropyl)-9H-fluorene;ethane
CID 145284479
N-[2-(9H-fluoren-9-yl)ethyl]-2-methylpropan-2-amine
CID 15325723
9-deuterio-9-methylfluorene
CID 169301704
CID 11112856
CID 11112856
(3R)-3-tert-butyl-2,3-dihydroinden-1-one
CID 158775656
9-(1-chloro-1-phenylethyl)-9H-fluorene
CID 18987529
tris[tert-butyl(dimethyl)silyl]-[chloro-(9H-fluoren-9-yl)-tris[tert-butyl(dimethyl)silyl]silylsilyl]silane
CID 102149393
lithium 9-ethyl-9H-fluorene
CID 23225742
5,5-ditert-butylbenzo[b]phosphindol-5-ium
CID 139085011
9-fluoro-9H-fluorene
CID 12685099

Frequently Asked Questions

What is the IUPAC name of (3aS,11bR)-2,2-ditert-butyl-3a,11b-dihydrophenanthro[9,10-d][1,3,2]dioxasilole?
The IUPAC name of (3aS,11bR)-2,2-ditert-butyl-3a,11b-dihydrophenanthro[9,10-d][1,3,2]dioxasilole (CID 6427380) is (3aS,11bR)-2,2-ditert-butyl-3a,11b-dihydrophenanthro[9,10-d][1,3,2]dioxasilole.
What is the SMILES notation for (3aS,11bR)-2,2-ditert-butyl-3a,11b-dihydrophenanthro[9,10-d][1,3,2]dioxasilole?
The canonical SMILES for (3aS,11bR)-2,2-ditert-butyl-3a,11b-dihydrophenanthro[9,10-d][1,3,2]dioxasilole is CC(C)(C)[Si]1(C(C)(C)C)O[C@@H]2c3ccccc3-c3ccccc3[C@@H]2O1.
What is the InChIKey of (3aS,11bR)-2,2-ditert-butyl-3a,11b-dihydrophenanthro[9,10-d][1,3,2]dioxasilole?
The InChIKey is WEEBMLUMSOLDIX-BGYRXZFFSA-N. The full InChI is InChI=1S/C22H28O2Si/c1-21(2,3)25(22(4,5)6)23-19-17-13-9-7-11-15(17)16-12-8-10-14-18(16)20(19)24-25/h7-14,19-20H,1-6H3/t19-,20+.
What are the key properties of (3aS,11bR)-2,2-ditert-butyl-3a,11b-dihydrophenanthro[9,10-d][1,3,2]dioxasilole?
(3aS,11bR)-2,2-ditert-butyl-3a,11b-dihydrophenanthro[9,10-d][1,3,2]dioxasilole has a molecular weight of 352.55 g/mol, XLogP of 6.54, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,11bR)-2,2-ditert-butyl-3a,11b-dihydrophenanthro[9,10-d][1,3,2]dioxasilole is sourced from PubChem (CID 6427380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).