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

C27H53FO4Si2 — CID 56975593

IUPAC(3aS,4S,5S,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooctyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCC(F)[C@@H](CC[C@H]1[C@@H]2CC(=O)O[C@@H]2C[C@@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H53FO4Si2/c1-12-13-14-21(28)22(31-33(8,9)26(2,3)4)16-15-19-20-17-25(29)30-23(20)18-24(19)32-34(10,11)27(5,6)7/h19-24H,12-18H2,1-11H3/t19-,20-,21?,22+,23+,24-/m0/s1
InChIKeyCLMXGPHXJJIPIY-WRPYUIECSA-N
MW516.89 g/mol
LogP8.03
Rot. Bonds11

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

(3aS,4S,5S,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooctyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 56975593) has the molecular formula C27H53FO4Si2 and a molecular weight of 516.89 g/mol. Its IUPAC name is (3aS,4S,5S,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooctyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aS,4S,5S,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooctyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID56975593
Molecular FormulaC27H53FO4Si2
Molecular Weight516.89 g/mol
Exact Mass516.35
IUPAC Name(3aS,4S,5S,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooctyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCC(F)[C@@H](CC[C@H]1[C@@H]2CC(=O)O[C@@H]2C[C@@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H53FO4Si2/c1-12-13-14-21(28)22(31-33(8,9)26(2,3)4)16-15-19-20-17-25(29)30-23(20)18-24(19)32-34(10,11)27(5,6)7/h19-24H,12-18H2,1-11H3/t19-,20-,21?,22+,23+,24-/m0/s1
InChIKeyCLMXGPHXJJIPIY-WRPYUIECSA-N
XLogP8.03
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.89
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

(3aR,4S,5R,6aS)-4-(((tert-Butyldimethylsilyl)oxy)methyl)-5-((tetrahydro-2H-pyran-2-yl)oxy)hexahydro-2H-cyclopenta[b]furan-2-one
CID 13080724
(3aR,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluoro-5-(oxan-2-yloxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one
CID 15337130
(3aR,4R,5R,6aS)-2-oxo-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde
CID 14216164
(3aR,4S,5R,6aS)-4-(Hydroxymethyl)-5-((triethylsilyl)oxy)hexahydro-2H-cyclopenta[b]furan-2-one
CID 16038579
(3aR,4S,5R,6aS)-4-(tert-Butyldimethylsilyloxy)methyl-5-hydroxy-hexahydro-2H-cyclopenta[b]furan-2-one
CID 10613232
TBS-Corey Lactone Aldehyde
CID 10989745
(3aR,4R,5R,6aS)-4-[4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 18652542
(3aR,4R,5R,6aS)-4-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 18652543
(3aR,4R,5R,6aS)-4-[4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 18652544
[4-Fluoro-1-(2-oxo-5-phosphanyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl)octan-3-yl]oxy-dimethylsilanylium
CID 20672764
[4-Fluoro-1-(5-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl)octan-3-yl]oxy-dimethylsilanylium
CID 20672766
methyl (5S)-5-[(2S,3S,3aR,4R,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-3-fluoro-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate
CID 56607156

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,5S,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooctyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aS,4S,5S,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooctyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 56975593) is (3aS,4S,5S,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooctyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aS,4S,5S,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooctyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aS,4S,5S,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooctyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CCCCC(F)[C@@H](CC[C@H]1[C@@H]2CC(=O)O[C@@H]2C[C@@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3aS,4S,5S,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooctyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is CLMXGPHXJJIPIY-WRPYUIECSA-N. The full InChI is InChI=1S/C27H53FO4Si2/c1-12-13-14-21(28)22(31-33(8,9)26(2,3)4)16-15-19-20-17-25(29)30-23(20)18-24(19)32-34(10,11)27(5,6)7/h19-24H,12-18H2,1-11H3/t19-,20-,21?,22+,23+,24-/m0/s1.
What are the key properties of (3aS,4S,5S,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooctyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aS,4S,5S,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooctyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 516.89 g/mol, XLogP of 8.03, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,5S,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooctyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 56975593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).