(3aR,4R,6R,7S,7aR)-7-[ditert-butyl(fluoro)silyl]oxy-4-prop-2-enyl-6-[tri(propan-2-yl)silyloxymethyl]-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyran-2-one

C28H53FO5Si2 — CID 101270031

About (3aR,4R,6R,7S,7aR)-7-[ditert-butyl(fluoro)silyl]oxy-4-prop-2-enyl-6-[tri(propan-2-yl)silyloxymethyl]-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyran-2-one

(3aR,4R,6R,7S,7aR)-7-[ditert-butyl(fluoro)silyl]oxy-4-prop-2-enyl-6-[tri(propan-2-yl)silyloxymethyl]-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyran-2-one (PubChem CID 101270031) has the molecular formula C28H53FO5Si2 and a molecular weight of 544.90 g/mol. Its IUPAC name is (3aR,4R,6R,7S,7aR)-7-[ditert-butyl(fluoro)silyl]oxy-4-prop-2-enyl-6-[tri(propan-2-yl)silyloxymethyl]-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyran-2-one.

Molecular Properties

• Compound Name: (3aR,4R,6R,7S,7aR)-7-[ditert-butyl(fluoro)silyl]oxy-4-prop-2-enyl-6-[tri(propan-2-yl)silyloxymethyl]-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyran-2-one
• PubChem CID: 101270031
• Molecular Formula: C28H53FO5Si2
• Molecular Weight: 544.90 g/mol
• Exact Mass: 544.34
• IUPAC Name: (3aR,4R,6R,7S,7aR)-7-[ditert-butyl(fluoro)silyl]oxy-4-prop-2-enyl-6-[tri(propan-2-yl)silyloxymethyl]-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyran-2-one
• SMILES: C=CC[C@H]1O[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)[C@@H](O[Si](F)(C(C)(C)C)C(C)(C)C)[C@@H]2OC(=O)C[C@@H]21
• InChI: InChI=1S/C28H53FO5Si2/c1-14-15-22-21-16-24(30)33-25(21)26(34-36(29,27(8,9)10)28(11,12)13)23(32-22)17-31-35(18(2)3,19(4)5)20(6)7/h14,18-23,25-26H,1,15-17H2,2-13H3/t21-,22-,23-,25-,26-/m1/s1
• InChIKey: ZXTMIGZFQXTFQC-DWTKAHDNSA-N
• XLogP: 7.85
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.90
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6R,7S,7aR)-7-[ditert-butyl(fluoro)silyl]oxy-4-prop-2-enyl-6-[tri(propan-2-yl)silyloxymethyl]-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyran-2-one?

The IUPAC name of (3aR,4R,6R,7S,7aR)-7-[ditert-butyl(fluoro)silyl]oxy-4-prop-2-enyl-6-[tri(propan-2-yl)silyloxymethyl]-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyran-2-one (CID 101270031) is (3aR,4R,6R,7S,7aR)-7-[ditert-butyl(fluoro)silyl]oxy-4-prop-2-enyl-6-[tri(propan-2-yl)silyloxymethyl]-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyran-2-one.

What is the SMILES notation for (3aR,4R,6R,7S,7aR)-7-[ditert-butyl(fluoro)silyl]oxy-4-prop-2-enyl-6-[tri(propan-2-yl)silyloxymethyl]-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyran-2-one?

The canonical SMILES for (3aR,4R,6R,7S,7aR)-7-[ditert-butyl(fluoro)silyl]oxy-4-prop-2-enyl-6-[tri(propan-2-yl)silyloxymethyl]-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyran-2-one is C=CC[C@H]1O[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)[C@@H](O[Si](F)(C(C)(C)C)C(C)(C)C)[C@@H]2OC(=O)C[C@@H]21.

What is the InChIKey of (3aR,4R,6R,7S,7aR)-7-[ditert-butyl(fluoro)silyl]oxy-4-prop-2-enyl-6-[tri(propan-2-yl)silyloxymethyl]-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyran-2-one?

The InChIKey is ZXTMIGZFQXTFQC-DWTKAHDNSA-N. The full InChI is InChI=1S/C28H53FO5Si2/c1-14-15-22-21-16-24(30)33-25(21)26(34-36(29,27(8,9)10)28(11,12)13)23(32-22)17-31-35(18(2)3,19(4)5)20(6)7/h14,18-23,25-26H,1,15-17H2,2-13H3/t21-,22-,23-,25-,26-/m1/s1.

What are the key properties of (3aR,4R,6R,7S,7aR)-7-[ditert-butyl(fluoro)silyl]oxy-4-prop-2-enyl-6-[tri(propan-2-yl)silyloxymethyl]-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyran-2-one?

(3aR,4R,6R,7S,7aR)-7-[ditert-butyl(fluoro)silyl]oxy-4-prop-2-enyl-6-[tri(propan-2-yl)silyloxymethyl]-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyran-2-one has a molecular weight of 544.90 g/mol, XLogP of 7.85, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4R,6R,7S,7aR)-7-[ditert-butyl(fluoro)silyl]oxy-4-prop-2-enyl-6-[tri(propan-2-yl)silyloxymethyl]-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyran-2-one is sourced from PubChem (CID 101270031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).