2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,3-dihydrochromen-4-one

C33H54O6Si3 — CID 91697009

About 2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,3-dihydrochromen-4-one

2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,3-dihydrochromen-4-one (PubChem CID 91697009) has the molecular formula C33H54O6Si3 and a molecular weight of 631.05 g/mol. Its IUPAC name is 2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,3-dihydrochromen-4-one.

Molecular Properties

• Compound Name: 2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,3-dihydrochromen-4-one
• PubChem CID: 91697009
• Molecular Formula: C33H54O6Si3
• Molecular Weight: 631.05 g/mol
• Exact Mass: 630.32
• IUPAC Name: 2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,3-dihydrochromen-4-one
• SMILES: CC(C)(C)[Si](C)(C)Oc1cc(O)c2c(c1)OC(c1ccc(O[Si](C)(C)C(C)(C)C)c(O[Si](C)(C)C(C)(C)C)c1)CC2=O
• InChI: InChI=1S/C33H54O6Si3/c1-31(2,3)40(10,11)37-23-19-24(34)30-25(35)21-27(36-29(30)20-23)22-16-17-26(38-41(12,13)32(4,5)6)28(18-22)39-42(14,15)33(7,8)9/h16-20,27,34H,21H2,1-15H3
• InChIKey: FGETVLAVDGJFMC-UHFFFAOYSA-N
• XLogP: 10.25
• TPSA: 74.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.05
LogP ≤ 5	10.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,3-dihydrochromen-4-one?

The IUPAC name of 2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,3-dihydrochromen-4-one (CID 91697009) is 2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,3-dihydrochromen-4-one.

What is the SMILES notation for 2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,3-dihydrochromen-4-one?

The canonical SMILES for 2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,3-dihydrochromen-4-one is CC(C)(C)[Si](C)(C)Oc1cc(O)c2c(c1)OC(c1ccc(O[Si](C)(C)C(C)(C)C)c(O[Si](C)(C)C(C)(C)C)c1)CC2=O.

What is the InChIKey of 2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,3-dihydrochromen-4-one?

The InChIKey is FGETVLAVDGJFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H54O6Si3/c1-31(2,3)40(10,11)37-23-19-24(34)30-25(35)21-27(36-29(30)20-23)22-16-17-26(38-41(12,13)32(4,5)6)28(18-22)39-42(14,15)33(7,8)9/h16-20,27,34H,21H2,1-15H3.

What are the key properties of 2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,3-dihydrochromen-4-one?

2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,3-dihydrochromen-4-one has a molecular weight of 631.05 g/mol, XLogP of 10.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,3-dihydrochromen-4-one is sourced from PubChem (CID 91697009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).