(3aR,4S,5R,6aS)-4-(hydroxymethyl)-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-4-(phenylsulfanylmethyl)-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C34H56O7SSi2 — CID 160613074

IUPAC(3aR,4S,5R,6aS)-4-(hydroxymethyl)-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-4-(phenylsulfanylmethyl)-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCC[Si](CC)(CC)O[C@@H]1C[C@@H]2OC(=O)C[C@@H]2[C@H]1CO.CC[Si](CC)(CC)O[C@@H]1C[C@@H]2OC(=O)C[C@@H]2[C@H]1CSc1ccccc1
InChIInChI=1S/C20H30O3SSi.C14H26O4Si/c1-4-25(5-2,6-3)23-19-13-18-16(12-20(21)22-18)17(19)14-24-15-10-8-7-9-11-15;1-4-19(5-2,6-3)18-13-8-12-10(11(13)9-15)7-14(16)17-12/h7-11,16-19H,4-6,12-14H2,1-3H3;10-13,15H,4-9H2,1-3H3/t16-,17-,18+,19-;10-,11-,12+,13-/m11/s1
InChIKeyRFSQPCVYAYCDFW-ZCLYVAAZSA-N
MW665.05 g/mol
LogP7.44
Rot. Bonds14

About (3aR,4S,5R,6aS)-4-(hydroxymethyl)-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-4-(phenylsulfanylmethyl)-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aR,4S,5R,6aS)-4-(hydroxymethyl)-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-4-(phenylsulfanylmethyl)-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 160613074) has the molecular formula C34H56O7SSi2 and a molecular weight of 665.05 g/mol. Its IUPAC name is (3aR,4S,5R,6aS)-4-(hydroxymethyl)-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-4-(phenylsulfanylmethyl)-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4S,5R,6aS)-4-(hydroxymethyl)-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-4-(phenylsulfanylmethyl)-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID160613074
Molecular FormulaC34H56O7SSi2
Molecular Weight665.05 g/mol
Exact Mass664.33
IUPAC Name(3aR,4S,5R,6aS)-4-(hydroxymethyl)-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-4-(phenylsulfanylmethyl)-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCC[Si](CC)(CC)O[C@@H]1C[C@@H]2OC(=O)C[C@@H]2[C@H]1CO.CC[Si](CC)(CC)O[C@@H]1C[C@@H]2OC(=O)C[C@@H]2[C@H]1CSc1ccccc1
InChIInChI=1S/C20H30O3SSi.C14H26O4Si/c1-4-25(5-2,6-3)23-19-13-18-16(12-20(21)22-18)17(19)14-24-15-10-8-7-9-11-15;1-4-19(5-2,6-3)18-13-8-12-10(11(13)9-15)7-14(16)17-12/h7-11,16-19H,4-6,12-14H2,1-3H3;10-13,15H,4-9H2,1-3H3/t16-,17-,18+,19-;10-,11-,12+,13-/m11/s1
InChIKeyRFSQPCVYAYCDFW-ZCLYVAAZSA-N
XLogP7.44
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.05
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3aR,4S,5R,6aS)-4-(hydroxymethyl)-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-4-(phenylsulfanylmethyl)-5-triethylsilyloxy-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 (3aR,4S,5R,6aS)-4-(hydroxymethyl)-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-4-(phenylsulfanylmethyl)-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4S,5R,6aS)-4-(hydroxymethyl)-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-4-(phenylsulfanylmethyl)-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 160613074) is (3aR,4S,5R,6aS)-4-(hydroxymethyl)-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-4-(phenylsulfanylmethyl)-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4S,5R,6aS)-4-(hydroxymethyl)-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-4-(phenylsulfanylmethyl)-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4S,5R,6aS)-4-(hydroxymethyl)-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-4-(phenylsulfanylmethyl)-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CC[Si](CC)(CC)O[C@@H]1C[C@@H]2OC(=O)C[C@@H]2[C@H]1CO.CC[Si](CC)(CC)O[C@@H]1C[C@@H]2OC(=O)C[C@@H]2[C@H]1CSc1ccccc1.
What is the InChIKey of (3aR,4S,5R,6aS)-4-(hydroxymethyl)-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-4-(phenylsulfanylmethyl)-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is RFSQPCVYAYCDFW-ZCLYVAAZSA-N. The full InChI is InChI=1S/C20H30O3SSi.C14H26O4Si/c1-4-25(5-2,6-3)23-19-13-18-16(12-20(21)22-18)17(19)14-24-15-10-8-7-9-11-15;1-4-19(5-2,6-3)18-13-8-12-10(11(13)9-15)7-14(16)17-12/h7-11,16-19H,4-6,12-14H2,1-3H3;10-13,15H,4-9H2,1-3H3/t16-,17-,18+,19-;10-,11-,12+,13-/m11/s1.
What are the key properties of (3aR,4S,5R,6aS)-4-(hydroxymethyl)-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-4-(phenylsulfanylmethyl)-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4S,5R,6aS)-4-(hydroxymethyl)-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-4-(phenylsulfanylmethyl)-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 665.05 g/mol, XLogP of 7.44, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,5R,6aS)-4-(hydroxymethyl)-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-4-(phenylsulfanylmethyl)-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 160613074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).