(3R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(hydroxymethyl)-2-methylcyclopentene-1-carbaldehyde

C31H46O4Si2 — CID 11455481

About (3R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(hydroxymethyl)-2-methylcyclopentene-1-carbaldehyde

(3R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(hydroxymethyl)-2-methylcyclopentene-1-carbaldehyde (PubChem CID 11455481) has the molecular formula C31H46O4Si2 and a molecular weight of 538.88 g/mol. Its IUPAC name is (3R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(hydroxymethyl)-2-methylcyclopentene-1-carbaldehyde.

Molecular Properties

• Compound Name: (3R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(hydroxymethyl)-2-methylcyclopentene-1-carbaldehyde
• PubChem CID: 11455481
• Molecular Formula: C31H46O4Si2
• Molecular Weight: 538.88 g/mol
• Exact Mass: 538.29
• IUPAC Name: (3R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(hydroxymethyl)-2-methylcyclopentene-1-carbaldehyde
• SMILES: CC1=C(C=O)[C@@H](CO)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C31H46O4Si2/c1-23-26(20-32)27(21-33)28(29(23)35-36(8,9)30(2,3)4)22-34-37(31(5,6)7,24-16-12-10-13-17-24)25-18-14-11-15-19-25/h10-20,27-29,33H,21-22H2,1-9H3/t27-,28-,29+/m1/s1
• InChIKey: OWWAKXANYOVJRD-NLDZOOGBSA-N
• XLogP: 5.71
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.88
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(hydroxymethyl)-2-methylcyclopentene-1-carbaldehyde?

The IUPAC name of (3R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(hydroxymethyl)-2-methylcyclopentene-1-carbaldehyde (CID 11455481) is (3R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(hydroxymethyl)-2-methylcyclopentene-1-carbaldehyde.

What is the SMILES notation for (3R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(hydroxymethyl)-2-methylcyclopentene-1-carbaldehyde?

The canonical SMILES for (3R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(hydroxymethyl)-2-methylcyclopentene-1-carbaldehyde is CC1=C(C=O)[C@@H](CO)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (3R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(hydroxymethyl)-2-methylcyclopentene-1-carbaldehyde?

The InChIKey is OWWAKXANYOVJRD-NLDZOOGBSA-N. The full InChI is InChI=1S/C31H46O4Si2/c1-23-26(20-32)27(21-33)28(29(23)35-36(8,9)30(2,3)4)22-34-37(31(5,6)7,24-16-12-10-13-17-24)25-18-14-11-15-19-25/h10-20,27-29,33H,21-22H2,1-9H3/t27-,28-,29+/m1/s1.

What are the key properties of (3R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(hydroxymethyl)-2-methylcyclopentene-1-carbaldehyde?

(3R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(hydroxymethyl)-2-methylcyclopentene-1-carbaldehyde has a molecular weight of 538.88 g/mol, XLogP of 5.71, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(hydroxymethyl)-2-methylcyclopentene-1-carbaldehyde is sourced from PubChem (CID 11455481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).