(2R,3S,3aS,7aS)-3a-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-2-methoxy-3-(phenoxymethyl)-2,3,7,7a-tetrahydro-1H-inden-4-one

C36H44O4Si — CID 71545713

About (2R,3S,3aS,7aS)-3a-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-2-methoxy-3-(phenoxymethyl)-2,3,7,7a-tetrahydro-1H-inden-4-one

(2R,3S,3aS,7aS)-3a-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-2-methoxy-3-(phenoxymethyl)-2,3,7,7a-tetrahydro-1H-inden-4-one (PubChem CID 71545713) has the molecular formula C36H44O4Si and a molecular weight of 568.83 g/mol. Its IUPAC name is (2R,3S,3aS,7aS)-3a-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-2-methoxy-3-(phenoxymethyl)-2,3,7,7a-tetrahydro-1H-inden-4-one.

Molecular Properties

• Compound Name: (2R,3S,3aS,7aS)-3a-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-2-methoxy-3-(phenoxymethyl)-2,3,7,7a-tetrahydro-1H-inden-4-one
• PubChem CID: 71545713
• Molecular Formula: C36H44O4Si
• Molecular Weight: 568.83 g/mol
• Exact Mass: 568.30
• IUPAC Name: (2R,3S,3aS,7aS)-3a-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-2-methoxy-3-(phenoxymethyl)-2,3,7,7a-tetrahydro-1H-inden-4-one
• SMILES: CO[C@@H]1C[C@@H]2CC=CC(=O)[C@]2(CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]1COc1ccccc1
• InChI: InChI=1S/C36H44O4Si/c1-35(2,3)41(30-19-10-6-11-20-30,31-21-12-7-13-22-31)40-25-15-24-36-28(16-14-23-34(36)37)26-33(38-4)32(36)27-39-29-17-8-5-9-18-29/h5-14,17-23,28,32-33H,15-16,24-27H2,1-4H3/t28-,32-,33+,36-/m0/s1
• InChIKey: NOBGXCHUIGRLJT-NZXVFTGISA-N
• XLogP: 6.59
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.83
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,3aS,7aS)-3a-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-2-methoxy-3-(phenoxymethyl)-2,3,7,7a-tetrahydro-1H-inden-4-one?

The IUPAC name of (2R,3S,3aS,7aS)-3a-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-2-methoxy-3-(phenoxymethyl)-2,3,7,7a-tetrahydro-1H-inden-4-one (CID 71545713) is (2R,3S,3aS,7aS)-3a-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-2-methoxy-3-(phenoxymethyl)-2,3,7,7a-tetrahydro-1H-inden-4-one.

What is the SMILES notation for (2R,3S,3aS,7aS)-3a-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-2-methoxy-3-(phenoxymethyl)-2,3,7,7a-tetrahydro-1H-inden-4-one?

The canonical SMILES for (2R,3S,3aS,7aS)-3a-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-2-methoxy-3-(phenoxymethyl)-2,3,7,7a-tetrahydro-1H-inden-4-one is CO[C@@H]1C[C@@H]2CC=CC(=O)[C@]2(CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]1COc1ccccc1.

What is the InChIKey of (2R,3S,3aS,7aS)-3a-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-2-methoxy-3-(phenoxymethyl)-2,3,7,7a-tetrahydro-1H-inden-4-one?

The InChIKey is NOBGXCHUIGRLJT-NZXVFTGISA-N. The full InChI is InChI=1S/C36H44O4Si/c1-35(2,3)41(30-19-10-6-11-20-30,31-21-12-7-13-22-31)40-25-15-24-36-28(16-14-23-34(36)37)26-33(38-4)32(36)27-39-29-17-8-5-9-18-29/h5-14,17-23,28,32-33H,15-16,24-27H2,1-4H3/t28-,32-,33+,36-/m0/s1.

What are the key properties of (2R,3S,3aS,7aS)-3a-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-2-methoxy-3-(phenoxymethyl)-2,3,7,7a-tetrahydro-1H-inden-4-one?

(2R,3S,3aS,7aS)-3a-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-2-methoxy-3-(phenoxymethyl)-2,3,7,7a-tetrahydro-1H-inden-4-one has a molecular weight of 568.83 g/mol, XLogP of 6.59, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,3aS,7aS)-3a-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-2-methoxy-3-(phenoxymethyl)-2,3,7,7a-tetrahydro-1H-inden-4-one is sourced from PubChem (CID 71545713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).