6-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylbut-3-enyl]-5-hydroxy-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one

C28H40O5Si — CID 5468734

About 6-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylbut-3-enyl]-5-hydroxy-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one

6-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylbut-3-enyl]-5-hydroxy-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one (PubChem CID 5468734) has the molecular formula C28H40O5Si and a molecular weight of 484.71 g/mol. Its IUPAC name is 6-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylbut-3-enyl]-5-hydroxy-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one.

Molecular Properties

• Compound Name: 6-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylbut-3-enyl]-5-hydroxy-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one
• PubChem CID: 5468734
• Molecular Formula: C28H40O5Si
• Molecular Weight: 484.71 g/mol
• Exact Mass: 484.26
• IUPAC Name: 6-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylbut-3-enyl]-5-hydroxy-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one
• SMILES: C=C[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)c1c(O)c2c(c3c(CCC)cc(=O)oc13)OC(C)(C)C=C2
• InChI: InChI=1S/C28H40O5Si/c1-11-13-18-16-20(29)31-26-21(18)25-19(14-15-28(7,8)32-25)23(30)22(26)24(17(3)12-2)33-34(9,10)27(4,5)6/h12,14-17,24,30H,2,11,13H2,1,3-10H3/t17-,24-/m1/s1
• InChIKey: SMAZCFGMKKDCDS-MZNJEOGPSA-N
• XLogP: 7.52
• TPSA: 68.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.71
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylbut-3-enyl]-5-hydroxy-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one?

The IUPAC name of 6-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylbut-3-enyl]-5-hydroxy-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one (CID 5468734) is 6-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylbut-3-enyl]-5-hydroxy-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one.

What is the SMILES notation for 6-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylbut-3-enyl]-5-hydroxy-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one?

The canonical SMILES for 6-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylbut-3-enyl]-5-hydroxy-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one is C=C[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)c1c(O)c2c(c3c(CCC)cc(=O)oc13)OC(C)(C)C=C2.

What is the InChIKey of 6-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylbut-3-enyl]-5-hydroxy-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one?

The InChIKey is SMAZCFGMKKDCDS-MZNJEOGPSA-N. The full InChI is InChI=1S/C28H40O5Si/c1-11-13-18-16-20(29)31-26-21(18)25-19(14-15-28(7,8)32-25)23(30)22(26)24(17(3)12-2)33-34(9,10)27(4,5)6/h12,14-17,24,30H,2,11,13H2,1,3-10H3/t17-,24-/m1/s1.

What are the key properties of 6-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylbut-3-enyl]-5-hydroxy-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one?

6-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylbut-3-enyl]-5-hydroxy-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one has a molecular weight of 484.71 g/mol, XLogP of 7.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylbut-3-enyl]-5-hydroxy-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one is sourced from PubChem (CID 5468734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).