(3aR,4R,5R,6aS)-4-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C21H38F2O4Si — CID 67703180

IUPAC(3aR,4R,5R,6aS)-4-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCC(F)(F)[C@H](CCC[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H38F2O4Si/c1-7-11-21(22,23)18(27-28(5,6)20(2,3)4)10-8-9-14-15-12-19(25)26-17(15)13-16(14)24/h14-18,24H,7-13H2,1-6H3/t14-,15-,16-,17+,18+/m1/s1
InChIKeyKALCIJXHEZSIEP-DZVNLGKHSA-N
MW420.61 g/mol
LogP5.30
Rot. Bonds9

About (3aR,4R,5R,6aS)-4-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aR,4R,5R,6aS)-4-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 67703180) has the molecular formula C21H38F2O4Si and a molecular weight of 420.61 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-4-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4R,5R,6aS)-4-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID67703180
Molecular FormulaC21H38F2O4Si
Molecular Weight420.61 g/mol
Exact Mass420.25
IUPAC Name(3aR,4R,5R,6aS)-4-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCC(F)(F)[C@H](CCC[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H38F2O4Si/c1-7-11-21(22,23)18(27-28(5,6)20(2,3)4)10-8-9-14-15-12-19(25)26-17(15)13-16(14)24/h14-18,24H,7-13H2,1-6H3/t14-,15-,16-,17+,18+/m1/s1
InChIKeyKALCIJXHEZSIEP-DZVNLGKHSA-N
XLogP5.30
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.61
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6aS)-4-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4R,5R,6aS)-4-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 67703180) is (3aR,4R,5R,6aS)-4-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4R,5R,6aS)-4-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4R,5R,6aS)-4-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CCCC(F)(F)[C@H](CCC[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3aR,4R,5R,6aS)-4-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is KALCIJXHEZSIEP-DZVNLGKHSA-N. The full InChI is InChI=1S/C21H38F2O4Si/c1-7-11-21(22,23)18(27-28(5,6)20(2,3)4)10-8-9-14-15-12-19(25)26-17(15)13-16(14)24/h14-18,24H,7-13H2,1-6H3/t14-,15-,16-,17+,18+/m1/s1.
What are the key properties of (3aR,4R,5R,6aS)-4-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4R,5R,6aS)-4-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 420.61 g/mol, XLogP of 5.30, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6aS)-4-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 67703180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).