(3S,3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooctyl]-3-fluoro-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol

C27H54F2O4Si2 — CID 57315307

IUPAC(3S,3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooctyl]-3-fluoro-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
SMILESCCCCC(F)C(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/C27H54F2O4Si2/c1-12-13-14-19(28)20(32-34(8,9)26(2,3)4)16-15-18-21(33-35(10,11)27(5,6)7)17-22-23(18)24(29)25(30)31-22/h18-25,30H,12-17H2,1-11H3/t18-,19?,20?,21+,22-,23+,24-,25?/m0/s1
InChIKeyKEILEDYMIFVEMV-UJCWBXEPSA-N
MW536.89 g/mol
LogP7.77
Rot. Bonds11

About (3S,3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooctyl]-3-fluoro-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol

(3S,3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooctyl]-3-fluoro-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol (PubChem CID 57315307) has the molecular formula C27H54F2O4Si2 and a molecular weight of 536.89 g/mol. Its IUPAC name is (3S,3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooctyl]-3-fluoro-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol.

Molecular Properties

Compound Name(3S,3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooctyl]-3-fluoro-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
PubChem CID57315307
Molecular FormulaC27H54F2O4Si2
Molecular Weight536.89 g/mol
Exact Mass536.35
IUPAC Name(3S,3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooctyl]-3-fluoro-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
SMILESCCCCC(F)C(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/C27H54F2O4Si2/c1-12-13-14-19(28)20(32-34(8,9)26(2,3)4)16-15-18-21(33-35(10,11)27(5,6)7)17-22-23(18)24(29)25(30)31-22/h18-25,30H,12-17H2,1-11H3/t18-,19?,20?,21+,22-,23+,24-,25?/m0/s1
InChIKeyKEILEDYMIFVEMV-UJCWBXEPSA-N
XLogP7.77
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.89
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooctyl]-3-fluoro-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooctyl]-3-fluoro-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The IUPAC name of (3S,3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooctyl]-3-fluoro-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol (CID 57315307) is (3S,3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooctyl]-3-fluoro-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol.
What is the SMILES notation for (3S,3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooctyl]-3-fluoro-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The canonical SMILES for (3S,3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooctyl]-3-fluoro-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol is CCCCC(F)C(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 (3S,3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooctyl]-3-fluoro-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The InChIKey is KEILEDYMIFVEMV-UJCWBXEPSA-N. The full InChI is InChI=1S/C27H54F2O4Si2/c1-12-13-14-19(28)20(32-34(8,9)26(2,3)4)16-15-18-21(33-35(10,11)27(5,6)7)17-22-23(18)24(29)25(30)31-22/h18-25,30H,12-17H2,1-11H3/t18-,19?,20?,21+,22-,23+,24-,25?/m0/s1.
What are the key properties of (3S,3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooctyl]-3-fluoro-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
(3S,3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooctyl]-3-fluoro-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol has a molecular weight of 536.89 g/mol, XLogP of 7.77, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooctyl]-3-fluoro-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol is sourced from PubChem (CID 57315307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).