(3aR,4R,5R,6aS)-4-(benzenesulfonylmethyl)-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol

C20H32O5SSi — CID 16104626

IUPAC(3aR,4R,5R,6aS)-4-(benzenesulfonylmethyl)-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
SMILESCC[Si](CC)(CC)O[C@@H]1C[C@H]2[C@@H]([C@H]1CS(=O)(=O)C3=CC=CC=C3)CC(O2)O
InChIInChI=1S/C20H32O5SSi/c1-4-27(5-2,6-3)25-19-13-18-16(12-20(21)24-18)17(19)14-26(22,23)15-10-8-7-9-11-15/h7-11,16-21H,4-6,12-14H2,1-3H3/t16-,17-,18+,19-,20?/m1/s1
InChIKeyBGKBAEAITKPVAG-QUIYGKKVSA-N
MW412.60 g/mol
LogP—
Rot. Bonds8

About (3aR,4R,5R,6aS)-4-(benzenesulfonylmethyl)-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol

(3aR,4R,5R,6aS)-4-(benzenesulfonylmethyl)-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol (PubChem CID 16104626) has the molecular formula C20H32O5SSi and a molecular weight of 412.60 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-4-(benzenesulfonylmethyl)-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol.

Molecular Properties

Compound Name(3aR,4R,5R,6aS)-4-(benzenesulfonylmethyl)-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
PubChem CID16104626
Molecular FormulaC20H32O5SSi
Molecular Weight412.60 g/mol
Exact Mass412.17
IUPAC Name(3aR,4R,5R,6aS)-4-(benzenesulfonylmethyl)-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
SMILESCC[Si](CC)(CC)O[C@@H]1C[C@H]2[C@@H]([C@H]1CS(=O)(=O)C3=CC=CC=C3)CC(O2)O
InChIInChI=1S/C20H32O5SSi/c1-4-27(5-2,6-3)25-19-13-18-16(12-20(21)24-18)17(19)14-26(22,23)15-10-8-7-9-11-15/h7-11,16-21H,4-6,12-14H2,1-3H3/t16-,17-,18+,19-,20?/m1/s1
InChIKeyBGKBAEAITKPVAG-QUIYGKKVSA-N
XLogP—
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity571

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-(benzenesulfonylmethyl)-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The IUPAC name of (3aR,4R,5R,6aS)-4-(benzenesulfonylmethyl)-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol (CID 16104626) is (3aR,4R,5R,6aS)-4-(benzenesulfonylmethyl)-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol.
What is the SMILES notation for (3aR,4R,5R,6aS)-4-(benzenesulfonylmethyl)-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The canonical SMILES for (3aR,4R,5R,6aS)-4-(benzenesulfonylmethyl)-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol is CC[Si](CC)(CC)O[C@@H]1C[C@H]2[C@@H]([C@H]1CS(=O)(=O)C3=CC=CC=C3)CC(O2)O.
What is the InChIKey of (3aR,4R,5R,6aS)-4-(benzenesulfonylmethyl)-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The InChIKey is BGKBAEAITKPVAG-QUIYGKKVSA-N. The full InChI is InChI=1S/C20H32O5SSi/c1-4-27(5-2,6-3)25-19-13-18-16(12-20(21)24-18)17(19)14-26(22,23)15-10-8-7-9-11-15/h7-11,16-21H,4-6,12-14H2,1-3H3/t16-,17-,18+,19-,20?/m1/s1.
What are the key properties of (3aR,4R,5R,6aS)-4-(benzenesulfonylmethyl)-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
(3aR,4R,5R,6aS)-4-(benzenesulfonylmethyl)-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol has a molecular weight of 412.60 g/mol, XLogP of not available, 8 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-(benzenesulfonylmethyl)-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol is sourced from PubChem (CID 16104626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).