(1'R,2'R,5'S,6'S,8'S,10'R)-8',10'-bis[tri(propan-2-yl)silyloxy]spiro[cyclopropane-1,11'-tricyclo[4.3.1.12,5]undecane]-3'-one

C31H58O3Si2 — CID 146020476

About (1'R,2'R,5'S,6'S,8'S,10'R)-8',10'-bis[tri(propan-2-yl)silyloxy]spiro[cyclopropane-1,11'-tricyclo[4.3.1.12,5]undecane]-3'-one

(1'R,2'R,5'S,6'S,8'S,10'R)-8',10'-bis[tri(propan-2-yl)silyloxy]spiro[cyclopropane-1,11'-tricyclo[4.3.1.12,5]undecane]-3'-one (PubChem CID 146020476) has the molecular formula C31H58O3Si2 and a molecular weight of 534.97 g/mol. Its IUPAC name is (1'R,2'R,5'S,6'S,8'S,10'R)-8',10'-bis[tri(propan-2-yl)silyloxy]spiro[cyclopropane-1,11'-tricyclo[4.3.1.12,5]undecane]-3'-one.

Molecular Properties

• Compound Name: (1'R,2'R,5'S,6'S,8'S,10'R)-8',10'-bis[tri(propan-2-yl)silyloxy]spiro[cyclopropane-1,11'-tricyclo[4.3.1.12,5]undecane]-3'-one
• PubChem CID: 146020476
• Molecular Formula: C31H58O3Si2
• Molecular Weight: 534.97 g/mol
• Exact Mass: 534.39
• IUPAC Name: (1'R,2'R,5'S,6'S,8'S,10'R)-8',10'-bis[tri(propan-2-yl)silyloxy]spiro[cyclopropane-1,11'-tricyclo[4.3.1.12,5]undecane]-3'-one
• SMILES: CC(C)[Si](O[C@H]1C[C@@H]2[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](C1)[C@H]1C(=O)C[C@@H]2C12CC2)(C(C)C)C(C)C
• InChI: InChI=1S/C31H58O3Si2/c1-18(2)35(19(3)4,20(5)6)33-24-15-25-27-17-28(32)29(31(27)13-14-31)26(16-24)30(25)34-36(21(7)8,22(9)10)23(11)12/h18-27,29-30H,13-17H2,1-12H3/t24-,25-,26+,27-,29-,30+/m0/s1
• InChIKey: GHHXCZCLALVKRM-VNMHDWSRSA-N
• XLogP: 9.13
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.97
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1'R,2'R,5'S,6'S,8'S,10'R)-8',10'-bis[tri(propan-2-yl)silyloxy]spiro[cyclopropane-1,11'-tricyclo[4.3.1.12,5]undecane]-3'-one?

The IUPAC name of (1'R,2'R,5'S,6'S,8'S,10'R)-8',10'-bis[tri(propan-2-yl)silyloxy]spiro[cyclopropane-1,11'-tricyclo[4.3.1.12,5]undecane]-3'-one (CID 146020476) is (1'R,2'R,5'S,6'S,8'S,10'R)-8',10'-bis[tri(propan-2-yl)silyloxy]spiro[cyclopropane-1,11'-tricyclo[4.3.1.12,5]undecane]-3'-one.

What is the SMILES notation for (1'R,2'R,5'S,6'S,8'S,10'R)-8',10'-bis[tri(propan-2-yl)silyloxy]spiro[cyclopropane-1,11'-tricyclo[4.3.1.12,5]undecane]-3'-one?

The canonical SMILES for (1'R,2'R,5'S,6'S,8'S,10'R)-8',10'-bis[tri(propan-2-yl)silyloxy]spiro[cyclopropane-1,11'-tricyclo[4.3.1.12,5]undecane]-3'-one is CC(C)[Si](O[C@H]1C[C@@H]2[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](C1)[C@H]1C(=O)C[C@@H]2C12CC2)(C(C)C)C(C)C.

What is the InChIKey of (1'R,2'R,5'S,6'S,8'S,10'R)-8',10'-bis[tri(propan-2-yl)silyloxy]spiro[cyclopropane-1,11'-tricyclo[4.3.1.12,5]undecane]-3'-one?

The InChIKey is GHHXCZCLALVKRM-VNMHDWSRSA-N. The full InChI is InChI=1S/C31H58O3Si2/c1-18(2)35(19(3)4,20(5)6)33-24-15-25-27-17-28(32)29(31(27)13-14-31)26(16-24)30(25)34-36(21(7)8,22(9)10)23(11)12/h18-27,29-30H,13-17H2,1-12H3/t24-,25-,26+,27-,29-,30+/m0/s1.

What are the key properties of (1'R,2'R,5'S,6'S,8'S,10'R)-8',10'-bis[tri(propan-2-yl)silyloxy]spiro[cyclopropane-1,11'-tricyclo[4.3.1.12,5]undecane]-3'-one?

(1'R,2'R,5'S,6'S,8'S,10'R)-8',10'-bis[tri(propan-2-yl)silyloxy]spiro[cyclopropane-1,11'-tricyclo[4.3.1.12,5]undecane]-3'-one has a molecular weight of 534.97 g/mol, XLogP of 9.13, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1'R,2'R,5'S,6'S,8'S,10'R)-8',10'-bis[tri(propan-2-yl)silyloxy]spiro[cyclopropane-1,11'-tricyclo[4.3.1.12,5]undecane]-3'-one is sourced from PubChem (CID 146020476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).