(4aS,5S,7R,7aR)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one

C20H40O4Si2 — CID 25138573

IUPAC(4aS,5S,7R,7aR)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2C(=O)OCC[C@@H]21
InChIInChI=1S/C20H40O4Si2/c1-19(2,3)25(7,8)23-15-13-16(24-26(9,10)20(4,5)6)17-14(15)11-12-22-18(17)21/h14-17H,11-13H2,1-10H3/t14-,15+,16-,17-/m1/s1
InChIKeyUQZSLYMRKAMVPT-YYIAUSFCSA-N
MW400.71 g/mol
LogP5.35
Rot. Bonds4

About (4aS,5S,7R,7aR)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one

(4aS,5S,7R,7aR)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one (PubChem CID 25138573) has the molecular formula C20H40O4Si2 and a molecular weight of 400.71 g/mol. Its IUPAC name is (4aS,5S,7R,7aR)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one.

Molecular Properties

Compound Name(4aS,5S,7R,7aR)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one
PubChem CID25138573
Molecular FormulaC20H40O4Si2
Molecular Weight400.71 g/mol
Exact Mass400.25
IUPAC Name(4aS,5S,7R,7aR)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2C(=O)OCC[C@@H]21
InChIInChI=1S/C20H40O4Si2/c1-19(2,3)25(7,8)23-15-13-16(24-26(9,10)20(4,5)6)17-14(15)11-12-22-18(17)21/h14-17H,11-13H2,1-10H3/t14-,15+,16-,17-/m1/s1
InChIKeyUQZSLYMRKAMVPT-YYIAUSFCSA-N
XLogP5.35
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.71
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4aS,5S,7R,7aR)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,5S,7R,7aR)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one?
The IUPAC name of (4aS,5S,7R,7aR)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one (CID 25138573) is (4aS,5S,7R,7aR)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one.
What is the SMILES notation for (4aS,5S,7R,7aR)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one?
The canonical SMILES for (4aS,5S,7R,7aR)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one is CC(C)(C)[Si](C)(C)O[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2C(=O)OCC[C@@H]21.
What is the InChIKey of (4aS,5S,7R,7aR)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one?
The InChIKey is UQZSLYMRKAMVPT-YYIAUSFCSA-N. The full InChI is InChI=1S/C20H40O4Si2/c1-19(2,3)25(7,8)23-15-13-16(24-26(9,10)20(4,5)6)17-14(15)11-12-22-18(17)21/h14-17H,11-13H2,1-10H3/t14-,15+,16-,17-/m1/s1.
What are the key properties of (4aS,5S,7R,7aR)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one?
(4aS,5S,7R,7aR)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one has a molecular weight of 400.71 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S,7R,7aR)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one is sourced from PubChem (CID 25138573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).