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

C20H32O5SSi — CID 102156260

IUPAC(3aS,5R,6S,6aR)-5-(benzenesulfonylmethyl)-6-triethylsilyloxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
SMILESCC[Si](CC)(CC)O[C@H]1[C@H](CS(=O)(=O)c2ccccc2)C[C@H]2CC(O)O[C@H]21
InChIInChI=1S/C20H32O5SSi/c1-4-27(5-2,6-3)25-20-16(12-15-13-18(21)24-19(15)20)14-26(22,23)17-10-8-7-9-11-17/h7-11,15-16,18-21H,4-6,12-14H2,1-3H3/t15-,16-,18?,19+,20-/m0/s1
InChIKeyLWVQBLUMZSCCPP-NEWPANOQSA-N
MW412.62 g/mol
LogP3.59
Rot. Bonds8

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

(3aS,5R,6S,6aR)-5-(benzenesulfonylmethyl)-6-triethylsilyloxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol (PubChem CID 102156260) has the molecular formula C20H32O5SSi and a molecular weight of 412.62 g/mol. Its IUPAC name is (3aS,5R,6S,6aR)-5-(benzenesulfonylmethyl)-6-triethylsilyloxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol.

Molecular Properties

Compound Name(3aS,5R,6S,6aR)-5-(benzenesulfonylmethyl)-6-triethylsilyloxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
PubChem CID102156260
Molecular FormulaC20H32O5SSi
Molecular Weight412.62 g/mol
Exact Mass412.17
IUPAC Name(3aS,5R,6S,6aR)-5-(benzenesulfonylmethyl)-6-triethylsilyloxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
SMILESCC[Si](CC)(CC)O[C@H]1[C@H](CS(=O)(=O)c2ccccc2)C[C@H]2CC(O)O[C@H]21
InChIInChI=1S/C20H32O5SSi/c1-4-27(5-2,6-3)25-20-16(12-15-13-18(21)24-19(15)20)14-26(22,23)17-10-8-7-9-11-17/h7-11,15-16,18-21H,4-6,12-14H2,1-3H3/t15-,16-,18?,19+,20-/m0/s1
InChIKeyLWVQBLUMZSCCPP-NEWPANOQSA-N
XLogP3.59
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.62
LogP ≤ 53.59
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 (3aS,5R,6S,6aR)-5-(benzenesulfonylmethyl)-6-triethylsilyloxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The IUPAC name of (3aS,5R,6S,6aR)-5-(benzenesulfonylmethyl)-6-triethylsilyloxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol (CID 102156260) is (3aS,5R,6S,6aR)-5-(benzenesulfonylmethyl)-6-triethylsilyloxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol.
What is the SMILES notation for (3aS,5R,6S,6aR)-5-(benzenesulfonylmethyl)-6-triethylsilyloxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The canonical SMILES for (3aS,5R,6S,6aR)-5-(benzenesulfonylmethyl)-6-triethylsilyloxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol is CC[Si](CC)(CC)O[C@H]1[C@H](CS(=O)(=O)c2ccccc2)C[C@H]2CC(O)O[C@H]21.
What is the InChIKey of (3aS,5R,6S,6aR)-5-(benzenesulfonylmethyl)-6-triethylsilyloxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The InChIKey is LWVQBLUMZSCCPP-NEWPANOQSA-N. The full InChI is InChI=1S/C20H32O5SSi/c1-4-27(5-2,6-3)25-20-16(12-15-13-18(21)24-19(15)20)14-26(22,23)17-10-8-7-9-11-17/h7-11,15-16,18-21H,4-6,12-14H2,1-3H3/t15-,16-,18?,19+,20-/m0/s1.
What are the key properties of (3aS,5R,6S,6aR)-5-(benzenesulfonylmethyl)-6-triethylsilyloxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
(3aS,5R,6S,6aR)-5-(benzenesulfonylmethyl)-6-triethylsilyloxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol has a molecular weight of 412.62 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,6S,6aR)-5-(benzenesulfonylmethyl)-6-triethylsilyloxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol is sourced from PubChem (CID 102156260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).