[(7R)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-chloro-7-methyl-6,8-dioxoisochromen-7-yl] butanoate

C33H37ClO6Si — CID 102478753

About [(7R)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-chloro-7-methyl-6,8-dioxoisochromen-7-yl] butanoate

[(7R)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-chloro-7-methyl-6,8-dioxoisochromen-7-yl] butanoate (PubChem CID 102478753) has the molecular formula C33H37ClO6Si and a molecular weight of 593.19 g/mol. Its IUPAC name is [(7R)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-chloro-7-methyl-6,8-dioxoisochromen-7-yl] butanoate.

Molecular Properties

• Compound Name: [(7R)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-chloro-7-methyl-6,8-dioxoisochromen-7-yl] butanoate
• PubChem CID: 102478753
• Molecular Formula: C33H37ClO6Si
• Molecular Weight: 593.19 g/mol
• Exact Mass: 592.20
• IUPAC Name: [(7R)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-chloro-7-methyl-6,8-dioxoisochromen-7-yl] butanoate
• SMILES: CCCC(=O)O[C@]1(C)C(=O)C2=COC(CCCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)=CC2=C(Cl)C1=O
• InChI: InChI=1S/C33H37ClO6Si/c1-6-14-28(35)40-33(5)30(36)27-22-38-23(21-26(27)29(34)31(33)37)15-13-20-39-41(32(2,3)4,24-16-9-7-10-17-24)25-18-11-8-12-19-25/h7-12,16-19,21-22H,6,13-15,20H2,1-5H3/t33-/m1/s1
• InChIKey: RJMAGJPSQAKIHH-MGBGTMOVSA-N
• XLogP: 5.89
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.19
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(7R)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-chloro-7-methyl-6,8-dioxoisochromen-7-yl] butanoate?

The IUPAC name of [(7R)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-chloro-7-methyl-6,8-dioxoisochromen-7-yl] butanoate (CID 102478753) is [(7R)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-chloro-7-methyl-6,8-dioxoisochromen-7-yl] butanoate.

What is the SMILES notation for [(7R)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-chloro-7-methyl-6,8-dioxoisochromen-7-yl] butanoate?

The canonical SMILES for [(7R)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-chloro-7-methyl-6,8-dioxoisochromen-7-yl] butanoate is CCCC(=O)O[C@]1(C)C(=O)C2=COC(CCCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)=CC2=C(Cl)C1=O.

What is the InChIKey of [(7R)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-chloro-7-methyl-6,8-dioxoisochromen-7-yl] butanoate?

The InChIKey is RJMAGJPSQAKIHH-MGBGTMOVSA-N. The full InChI is InChI=1S/C33H37ClO6Si/c1-6-14-28(35)40-33(5)30(36)27-22-38-23(21-26(27)29(34)31(33)37)15-13-20-39-41(32(2,3)4,24-16-9-7-10-17-24)25-18-11-8-12-19-25/h7-12,16-19,21-22H,6,13-15,20H2,1-5H3/t33-/m1/s1.

What are the key properties of [(7R)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-chloro-7-methyl-6,8-dioxoisochromen-7-yl] butanoate?

[(7R)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-chloro-7-methyl-6,8-dioxoisochromen-7-yl] butanoate has a molecular weight of 593.19 g/mol, XLogP of 5.89, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(7R)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-chloro-7-methyl-6,8-dioxoisochromen-7-yl] butanoate is sourced from PubChem (CID 102478753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).