(3aR,4R,5R,6aS)-4-[3-[2,2-dimethylpropyl(dimethyl)silyl]oxy-4,4-difluorodecyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C29H52F2O5Si — CID 141245901

About (3aR,4R,5R,6aS)-4-[3-[2,2-dimethylpropyl(dimethyl)silyl]oxy-4,4-difluorodecyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aR,4R,5R,6aS)-4-[3-[2,2-dimethylpropyl(dimethyl)silyl]oxy-4,4-difluorodecyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 141245901) has the molecular formula C29H52F2O5Si and a molecular weight of 546.81 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-4-[3-[2,2-dimethylpropyl(dimethyl)silyl]oxy-4,4-difluorodecyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

• Compound Name: (3aR,4R,5R,6aS)-4-[3-[2,2-dimethylpropyl(dimethyl)silyl]oxy-4,4-difluorodecyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
• PubChem CID: 141245901
• Molecular Formula: C29H52F2O5Si
• Molecular Weight: 546.81 g/mol
• Exact Mass: 546.36
• IUPAC Name: (3aR,4R,5R,6aS)-4-[3-[2,2-dimethylpropyl(dimethyl)silyl]oxy-4,4-difluorodecyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
• SMILES: CCCCCCC(F)(F)C(CC[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OC1CCCCO1)O[Si](C)(C)CC(C)(C)C
• InChI: InChI=1S/C29H52F2O5Si/c1-7-8-9-11-16-29(30,31)25(36-37(5,6)20-28(2,3)4)15-14-21-22-18-26(32)34-24(22)19-23(21)35-27-13-10-12-17-33-27/h21-25,27H,7-20H2,1-6H3/t21-,22-,23-,24+,25?,27?/m1/s1
• InChIKey: HRMKWUGCFUTJKY-DSVRWJICSA-N
• XLogP: 7.87
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.81
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 (3aR,4R,5R,6aS)-4-[3-[2,2-dimethylpropyl(dimethyl)silyl]oxy-4,4-difluorodecyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?

The IUPAC name of (3aR,4R,5R,6aS)-4-[3-[2,2-dimethylpropyl(dimethyl)silyl]oxy-4,4-difluorodecyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 141245901) is (3aR,4R,5R,6aS)-4-[3-[2,2-dimethylpropyl(dimethyl)silyl]oxy-4,4-difluorodecyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

What is the SMILES notation for (3aR,4R,5R,6aS)-4-[3-[2,2-dimethylpropyl(dimethyl)silyl]oxy-4,4-difluorodecyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?

The canonical SMILES for (3aR,4R,5R,6aS)-4-[3-[2,2-dimethylpropyl(dimethyl)silyl]oxy-4,4-difluorodecyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CCCCCCC(F)(F)C(CC[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OC1CCCCO1)O[Si](C)(C)CC(C)(C)C.

What is the InChIKey of (3aR,4R,5R,6aS)-4-[3-[2,2-dimethylpropyl(dimethyl)silyl]oxy-4,4-difluorodecyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?

The InChIKey is HRMKWUGCFUTJKY-DSVRWJICSA-N. The full InChI is InChI=1S/C29H52F2O5Si/c1-7-8-9-11-16-29(30,31)25(36-37(5,6)20-28(2,3)4)15-14-21-22-18-26(32)34-24(22)19-23(21)35-27-13-10-12-17-33-27/h21-25,27H,7-20H2,1-6H3/t21-,22-,23-,24+,25?,27?/m1/s1.

What are the key properties of (3aR,4R,5R,6aS)-4-[3-[2,2-dimethylpropyl(dimethyl)silyl]oxy-4,4-difluorodecyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?

(3aR,4R,5R,6aS)-4-[3-[2,2-dimethylpropyl(dimethyl)silyl]oxy-4,4-difluorodecyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 546.81 g/mol, XLogP of 7.87, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4R,5R,6aS)-4-[3-[2,2-dimethylpropyl(dimethyl)silyl]oxy-4,4-difluorodecyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 141245901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).