(3aR,4R,5R,6aS)-4-(4-tert-butyl-8-dimethylsilyloxy-5,5-difluorooctyl)-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C21H38F2O4Si — CID 173324929

IUPAC(3aR,4R,5R,6aS)-4-(4-tert-butyl-8-dimethylsilyloxy-5,5-difluorooctyl)-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESC[SiH](C)OCCCC(F)(F)C(CCC[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1O)C(C)(C)C
InChIInChI=1S/C21H38F2O4Si/c1-20(2,3)18(21(22,23)10-7-11-26-28(4)5)9-6-8-14-15-12-19(25)27-17(15)13-16(14)24/h14-18,24,28H,6-13H2,1-5H3/t14-,15-,16-,17+,18?/m1/s1
InChIKeyBQQGYXHIQSEAMV-VQVIJEGRSA-N
MW420.61 g/mol
LogP4.55
Rot. Bonds10

About (3aR,4R,5R,6aS)-4-(4-tert-butyl-8-dimethylsilyloxy-5,5-difluorooctyl)-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aR,4R,5R,6aS)-4-(4-tert-butyl-8-dimethylsilyloxy-5,5-difluorooctyl)-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 173324929) has the molecular formula C21H38F2O4Si and a molecular weight of 420.61 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-4-(4-tert-butyl-8-dimethylsilyloxy-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-(4-tert-butyl-8-dimethylsilyloxy-5,5-difluorooctyl)-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID173324929
Molecular FormulaC21H38F2O4Si
Molecular Weight420.61 g/mol
Exact Mass420.25
IUPAC Name(3aR,4R,5R,6aS)-4-(4-tert-butyl-8-dimethylsilyloxy-5,5-difluorooctyl)-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESC[SiH](C)OCCCC(F)(F)C(CCC[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1O)C(C)(C)C
InChIInChI=1S/C21H38F2O4Si/c1-20(2,3)18(21(22,23)10-7-11-26-28(4)5)9-6-8-14-15-12-19(25)27-17(15)13-16(14)24/h14-18,24,28H,6-13H2,1-5H3/t14-,15-,16-,17+,18?/m1/s1
InChIKeyBQQGYXHIQSEAMV-VQVIJEGRSA-N
XLogP4.55
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.61
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(4-tert-butyl-8-dimethylsilyloxy-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-(4-tert-butyl-8-dimethylsilyloxy-5,5-difluorooctyl)-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 173324929) is (3aR,4R,5R,6aS)-4-(4-tert-butyl-8-dimethylsilyloxy-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-(4-tert-butyl-8-dimethylsilyloxy-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-(4-tert-butyl-8-dimethylsilyloxy-5,5-difluorooctyl)-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is C[SiH](C)OCCCC(F)(F)C(CCC[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1O)C(C)(C)C.
What is the InChIKey of (3aR,4R,5R,6aS)-4-(4-tert-butyl-8-dimethylsilyloxy-5,5-difluorooctyl)-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is BQQGYXHIQSEAMV-VQVIJEGRSA-N. The full InChI is InChI=1S/C21H38F2O4Si/c1-20(2,3)18(21(22,23)10-7-11-26-28(4)5)9-6-8-14-15-12-19(25)27-17(15)13-16(14)24/h14-18,24,28H,6-13H2,1-5H3/t14-,15-,16-,17+,18?/m1/s1.
What are the key properties of (3aR,4R,5R,6aS)-4-(4-tert-butyl-8-dimethylsilyloxy-5,5-difluorooctyl)-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4R,5R,6aS)-4-(4-tert-butyl-8-dimethylsilyloxy-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 4.55, 10 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-(4-tert-butyl-8-dimethylsilyloxy-5,5-difluorooctyl)-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 173324929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).