(2S,3R)-3-(1,3-benzodioxol-5-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-tri(propan-2-yl)silyloxypropan-1-ol

C36H52O5Si2 — CID 101253763

About (2S,3R)-3-(1,3-benzodioxol-5-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-tri(propan-2-yl)silyloxypropan-1-ol

(2S,3R)-3-(1,3-benzodioxol-5-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-tri(propan-2-yl)silyloxypropan-1-ol (PubChem CID 101253763) has the molecular formula C36H52O5Si2 and a molecular weight of 620.98 g/mol. Its IUPAC name is (2S,3R)-3-(1,3-benzodioxol-5-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-tri(propan-2-yl)silyloxypropan-1-ol.

Molecular Properties

• Compound Name: (2S,3R)-3-(1,3-benzodioxol-5-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-tri(propan-2-yl)silyloxypropan-1-ol
• PubChem CID: 101253763
• Molecular Formula: C36H52O5Si2
• Molecular Weight: 620.98 g/mol
• Exact Mass: 620.34
• IUPAC Name: (2S,3R)-3-(1,3-benzodioxol-5-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-tri(propan-2-yl)silyloxypropan-1-ol
• SMILES: CC(C)[Si](O[C@@H](c1ccc2c(c1)OCO2)[C@@H](CO)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)(C(C)C)C(C)C
• InChI: InChI=1S/C36H52O5Si2/c1-26(2)42(27(3)4,28(5)6)41-35(29-20-21-33-34(22-29)39-25-38-33)30(23-37)24-40-43(36(7,8)9,31-16-12-10-13-17-31)32-18-14-11-15-19-32/h10-22,26-28,30,35,37H,23-25H2,1-9H3/t30-,35-/m0/s1
• InChIKey: NHIVVZMCSBQZSG-QGRQJHSQSA-N
• XLogP: 7.83
• TPSA: 57.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.98
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(1,3-benzodioxol-5-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-tri(propan-2-yl)silyloxypropan-1-ol?

The IUPAC name of (2S,3R)-3-(1,3-benzodioxol-5-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-tri(propan-2-yl)silyloxypropan-1-ol (CID 101253763) is (2S,3R)-3-(1,3-benzodioxol-5-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-tri(propan-2-yl)silyloxypropan-1-ol.

What is the SMILES notation for (2S,3R)-3-(1,3-benzodioxol-5-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-tri(propan-2-yl)silyloxypropan-1-ol?

The canonical SMILES for (2S,3R)-3-(1,3-benzodioxol-5-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-tri(propan-2-yl)silyloxypropan-1-ol is CC(C)[Si](O[C@@H](c1ccc2c(c1)OCO2)[C@@H](CO)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)(C(C)C)C(C)C.

What is the InChIKey of (2S,3R)-3-(1,3-benzodioxol-5-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-tri(propan-2-yl)silyloxypropan-1-ol?

The InChIKey is NHIVVZMCSBQZSG-QGRQJHSQSA-N. The full InChI is InChI=1S/C36H52O5Si2/c1-26(2)42(27(3)4,28(5)6)41-35(29-20-21-33-34(22-29)39-25-38-33)30(23-37)24-40-43(36(7,8)9,31-16-12-10-13-17-31)32-18-14-11-15-19-32/h10-22,26-28,30,35,37H,23-25H2,1-9H3/t30-,35-/m0/s1.

What are the key properties of (2S,3R)-3-(1,3-benzodioxol-5-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-tri(propan-2-yl)silyloxypropan-1-ol?

(2S,3R)-3-(1,3-benzodioxol-5-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-tri(propan-2-yl)silyloxypropan-1-ol has a molecular weight of 620.98 g/mol, XLogP of 7.83, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-(1,3-benzodioxol-5-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-tri(propan-2-yl)silyloxypropan-1-ol is sourced from PubChem (CID 101253763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).