(3aR,4R,5R,6aS)-4-(3-tert-butyl-4,4-difluoro-8-methyl-8-silyloxynonyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol

C26H48F2O5Si — CID 154481104

IUPAC(3aR,4R,5R,6aS)-4-(3-tert-butyl-4,4-difluoro-8-methyl-8-silyloxynonyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
SMILESCC(C)(CCCC(F)(F)C(CC[C@@H]1[C@H]2CC(O)O[C@H]2C[C@H]1OC1CCCCO1)C(C)(C)C)O[SiH3]
InChIInChI=1S/C26H48F2O5Si/c1-24(2,3)21(26(27,28)13-8-12-25(4,5)33-34)11-10-17-18-15-22(29)31-20(18)16-19(17)32-23-9-6-7-14-30-23/h17-23,29H,6-16H2,1-5,34H3/t17-,18-,19-,20+,21?,22?,23?/m1/s1
InChIKeyXTHLWLJWJINZOO-NKALFCTASA-N
MW506.75 g/mol
LogP4.97
Rot. Bonds11

About (3aR,4R,5R,6aS)-4-(3-tert-butyl-4,4-difluoro-8-methyl-8-silyloxynonyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol

(3aR,4R,5R,6aS)-4-(3-tert-butyl-4,4-difluoro-8-methyl-8-silyloxynonyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol (PubChem CID 154481104) has the molecular formula C26H48F2O5Si and a molecular weight of 506.75 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-4-(3-tert-butyl-4,4-difluoro-8-methyl-8-silyloxynonyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol.

Molecular Properties

Compound Name(3aR,4R,5R,6aS)-4-(3-tert-butyl-4,4-difluoro-8-methyl-8-silyloxynonyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
PubChem CID154481104
Molecular FormulaC26H48F2O5Si
Molecular Weight506.75 g/mol
Exact Mass506.32
IUPAC Name(3aR,4R,5R,6aS)-4-(3-tert-butyl-4,4-difluoro-8-methyl-8-silyloxynonyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
SMILESCC(C)(CCCC(F)(F)C(CC[C@@H]1[C@H]2CC(O)O[C@H]2C[C@H]1OC1CCCCO1)C(C)(C)C)O[SiH3]
InChIInChI=1S/C26H48F2O5Si/c1-24(2,3)21(26(27,28)13-8-12-25(4,5)33-34)11-10-17-18-15-22(29)31-20(18)16-19(17)32-23-9-6-7-14-30-23/h17-23,29H,6-16H2,1-5,34H3/t17-,18-,19-,20+,21?,22?,23?/m1/s1
InChIKeyXTHLWLJWJINZOO-NKALFCTASA-N
XLogP4.97
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.75
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,4R,5R,6aS)-4-(3-tert-butyl-4,4-difluoro-8-methyl-8-silyloxynonyl)-5-(oxan-2-yloxy)-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 (3aR,4R,5R,6aS)-4-(3-tert-butyl-4,4-difluoro-8-methyl-8-silyloxynonyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The IUPAC name of (3aR,4R,5R,6aS)-4-(3-tert-butyl-4,4-difluoro-8-methyl-8-silyloxynonyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol (CID 154481104) is (3aR,4R,5R,6aS)-4-(3-tert-butyl-4,4-difluoro-8-methyl-8-silyloxynonyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol.
What is the SMILES notation for (3aR,4R,5R,6aS)-4-(3-tert-butyl-4,4-difluoro-8-methyl-8-silyloxynonyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The canonical SMILES for (3aR,4R,5R,6aS)-4-(3-tert-butyl-4,4-difluoro-8-methyl-8-silyloxynonyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol is CC(C)(CCCC(F)(F)C(CC[C@@H]1[C@H]2CC(O)O[C@H]2C[C@H]1OC1CCCCO1)C(C)(C)C)O[SiH3].
What is the InChIKey of (3aR,4R,5R,6aS)-4-(3-tert-butyl-4,4-difluoro-8-methyl-8-silyloxynonyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The InChIKey is XTHLWLJWJINZOO-NKALFCTASA-N. The full InChI is InChI=1S/C26H48F2O5Si/c1-24(2,3)21(26(27,28)13-8-12-25(4,5)33-34)11-10-17-18-15-22(29)31-20(18)16-19(17)32-23-9-6-7-14-30-23/h17-23,29H,6-16H2,1-5,34H3/t17-,18-,19-,20+,21?,22?,23?/m1/s1.
What are the key properties of (3aR,4R,5R,6aS)-4-(3-tert-butyl-4,4-difluoro-8-methyl-8-silyloxynonyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
(3aR,4R,5R,6aS)-4-(3-tert-butyl-4,4-difluoro-8-methyl-8-silyloxynonyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol has a molecular weight of 506.75 g/mol, XLogP of 4.97, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6aS)-4-(3-tert-butyl-4,4-difluoro-8-methyl-8-silyloxynonyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol is sourced from PubChem (CID 154481104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).