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

C27H53FO4Si2 — CID 70430627

IUPAC(3R,3aS,4S,5S,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxyoctyl]-3-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCCC(CC[C@H]1[C@H]2[C@@H](C[C@@H]1O[Si](C)(C)C(C)(C)C)OC(=O)[C@@H]2F)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H53FO4Si2/c1-12-13-14-15-19(31-33(8,9)26(2,3)4)16-17-20-21(32-34(10,11)27(5,6)7)18-22-23(20)24(28)25(29)30-22/h19-24H,12-18H2,1-11H3/t19?,20-,21+,22-,23+,24-/m1/s1
InChIKeyMEELUNRIAUITLR-QXSLLXTNSA-N
MW516.89 g/mol
LogP8.03
Rot. Bonds11

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

(3R,3aS,4S,5S,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxyoctyl]-3-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 70430627) has the molecular formula C27H53FO4Si2 and a molecular weight of 516.89 g/mol. Its IUPAC name is (3R,3aS,4S,5S,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxyoctyl]-3-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3R,3aS,4S,5S,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxyoctyl]-3-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID70430627
Molecular FormulaC27H53FO4Si2
Molecular Weight516.89 g/mol
Exact Mass516.35
IUPAC Name(3R,3aS,4S,5S,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxyoctyl]-3-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCCC(CC[C@H]1[C@H]2[C@@H](C[C@@H]1O[Si](C)(C)C(C)(C)C)OC(=O)[C@@H]2F)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H53FO4Si2/c1-12-13-14-15-19(31-33(8,9)26(2,3)4)16-17-20-21(32-34(10,11)27(5,6)7)18-22-23(20)24(28)25(29)30-22/h19-24H,12-18H2,1-11H3/t19?,20-,21+,22-,23+,24-/m1/s1
InChIKeyMEELUNRIAUITLR-QXSLLXTNSA-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,4S,5S,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxyoctyl]-3-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3R,3aS,4S,5S,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxyoctyl]-3-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 70430627) is (3R,3aS,4S,5S,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxyoctyl]-3-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3R,3aS,4S,5S,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxyoctyl]-3-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3R,3aS,4S,5S,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxyoctyl]-3-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CCCCCC(CC[C@H]1[C@H]2[C@@H](C[C@@H]1O[Si](C)(C)C(C)(C)C)OC(=O)[C@@H]2F)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3R,3aS,4S,5S,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxyoctyl]-3-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is MEELUNRIAUITLR-QXSLLXTNSA-N. The full InChI is InChI=1S/C27H53FO4Si2/c1-12-13-14-15-19(31-33(8,9)26(2,3)4)16-17-20-21(32-34(10,11)27(5,6)7)18-22-23(20)24(28)25(29)30-22/h19-24H,12-18H2,1-11H3/t19?,20-,21+,22-,23+,24-/m1/s1.
What are the key properties of (3R,3aS,4S,5S,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxyoctyl]-3-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3R,3aS,4S,5S,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxyoctyl]-3-fluoro-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 (3R,3aS,4S,5S,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxyoctyl]-3-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 70430627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).