(1S,2S,3R,5S,6R)-3,6-bis[[tert-butyl(diphenyl)silyl]oxymethyl]bicyclo[3.1.0]hexan-2-ol

C40H50O3Si2 — CID 101191463

About (1S,2S,3R,5S,6R)-3,6-bis[[tert-butyl(diphenyl)silyl]oxymethyl]bicyclo[3.1.0]hexan-2-ol

(1S,2S,3R,5S,6R)-3,6-bis[[tert-butyl(diphenyl)silyl]oxymethyl]bicyclo[3.1.0]hexan-2-ol (PubChem CID 101191463) has the molecular formula C40H50O3Si2 and a molecular weight of 635.01 g/mol. Its IUPAC name is (1S,2S,3R,5S,6R)-3,6-bis[[tert-butyl(diphenyl)silyl]oxymethyl]bicyclo[3.1.0]hexan-2-ol.

Molecular Properties

• Compound Name: (1S,2S,3R,5S,6R)-3,6-bis[[tert-butyl(diphenyl)silyl]oxymethyl]bicyclo[3.1.0]hexan-2-ol
• PubChem CID: 101191463
• Molecular Formula: C40H50O3Si2
• Molecular Weight: 635.01 g/mol
• Exact Mass: 634.33
• IUPAC Name: (1S,2S,3R,5S,6R)-3,6-bis[[tert-butyl(diphenyl)silyl]oxymethyl]bicyclo[3.1.0]hexan-2-ol
• SMILES: CC(C)(C)[Si](OC[C@H]1C[C@H]2[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H]2[C@@H]1O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C40H50O3Si2/c1-39(2,3)44(31-19-11-7-12-20-31,32-21-13-8-14-22-32)42-28-30-27-35-36(37(35)38(30)41)29-43-45(40(4,5)6,33-23-15-9-16-24-33)34-25-17-10-18-26-34/h7-26,30,35-38,41H,27-29H2,1-6H3/t30-,35+,36-,37+,38-/m1/s1
• InChIKey: AQKCIBKAZLNZMX-JLZVBNPWSA-N
• XLogP: 6.38
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.01
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
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 (1S,2S,3R,5S,6R)-3,6-bis[[tert-butyl(diphenyl)silyl]oxymethyl]bicyclo[3.1.0]hexan-2-ol?

The IUPAC name of (1S,2S,3R,5S,6R)-3,6-bis[[tert-butyl(diphenyl)silyl]oxymethyl]bicyclo[3.1.0]hexan-2-ol (CID 101191463) is (1S,2S,3R,5S,6R)-3,6-bis[[tert-butyl(diphenyl)silyl]oxymethyl]bicyclo[3.1.0]hexan-2-ol.

What is the SMILES notation for (1S,2S,3R,5S,6R)-3,6-bis[[tert-butyl(diphenyl)silyl]oxymethyl]bicyclo[3.1.0]hexan-2-ol?

The canonical SMILES for (1S,2S,3R,5S,6R)-3,6-bis[[tert-butyl(diphenyl)silyl]oxymethyl]bicyclo[3.1.0]hexan-2-ol is CC(C)(C)[Si](OC[C@H]1C[C@H]2[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H]2[C@@H]1O)(c1ccccc1)c1ccccc1.

What is the InChIKey of (1S,2S,3R,5S,6R)-3,6-bis[[tert-butyl(diphenyl)silyl]oxymethyl]bicyclo[3.1.0]hexan-2-ol?

The InChIKey is AQKCIBKAZLNZMX-JLZVBNPWSA-N. The full InChI is InChI=1S/C40H50O3Si2/c1-39(2,3)44(31-19-11-7-12-20-31,32-21-13-8-14-22-32)42-28-30-27-35-36(37(35)38(30)41)29-43-45(40(4,5)6,33-23-15-9-16-24-33)34-25-17-10-18-26-34/h7-26,30,35-38,41H,27-29H2,1-6H3/t30-,35+,36-,37+,38-/m1/s1.

What are the key properties of (1S,2S,3R,5S,6R)-3,6-bis[[tert-butyl(diphenyl)silyl]oxymethyl]bicyclo[3.1.0]hexan-2-ol?

(1S,2S,3R,5S,6R)-3,6-bis[[tert-butyl(diphenyl)silyl]oxymethyl]bicyclo[3.1.0]hexan-2-ol has a molecular weight of 635.01 g/mol, XLogP of 6.38, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3R,5S,6R)-3,6-bis[[tert-butyl(diphenyl)silyl]oxymethyl]bicyclo[3.1.0]hexan-2-ol is sourced from PubChem (CID 101191463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).