ethyl 8-[(1R,2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-(3-ethoxy-3-oxopropyl)-3-oxocyclopentyl]-6-oxooctanoate

C26H46O7Si — CID 10885576

IUPACethyl 8-[(1R,2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-(3-ethoxy-3-oxopropyl)-3-oxocyclopentyl]-6-oxooctanoate
SMILESCCOC(=O)CCCCC(=O)CC[C@@H]1[C@H](CCC(=O)OCC)C(=O)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H46O7Si/c1-8-31-24(29)13-11-10-12-19(27)14-15-21-20(16-17-25(30)32-9-2)22(28)18-23(21)33-34(6,7)26(3,4)5/h20-21,23H,8-18H2,1-7H3/t20-,21+,23+/m0/s1
InChIKeyOPKBRZXKYLLTFV-QZNHQXDQSA-N
MW498.73 g/mol
LogP5.40
Rot. Bonds15

About ethyl 8-[(1R,2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-(3-ethoxy-3-oxopropyl)-3-oxocyclopentyl]-6-oxooctanoate

ethyl 8-[(1R,2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-(3-ethoxy-3-oxopropyl)-3-oxocyclopentyl]-6-oxooctanoate (PubChem CID 10885576) has the molecular formula C26H46O7Si and a molecular weight of 498.73 g/mol. Its IUPAC name is ethyl 8-[(1R,2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-(3-ethoxy-3-oxopropyl)-3-oxocyclopentyl]-6-oxooctanoate.

Molecular Properties

Compound Nameethyl 8-[(1R,2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-(3-ethoxy-3-oxopropyl)-3-oxocyclopentyl]-6-oxooctanoate
PubChem CID10885576
Molecular FormulaC26H46O7Si
Molecular Weight498.73 g/mol
Exact Mass498.30
IUPAC Nameethyl 8-[(1R,2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-(3-ethoxy-3-oxopropyl)-3-oxocyclopentyl]-6-oxooctanoate
SMILESCCOC(=O)CCCCC(=O)CC[C@@H]1[C@H](CCC(=O)OCC)C(=O)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H46O7Si/c1-8-31-24(29)13-11-10-12-19(27)14-15-21-20(16-17-25(30)32-9-2)22(28)18-23(21)33-34(6,7)26(3,4)5/h20-21,23H,8-18H2,1-7H3/t20-,21+,23+/m0/s1
InChIKeyOPKBRZXKYLLTFV-QZNHQXDQSA-N
XLogP5.40
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.73
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-[(1R,2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-(3-ethoxy-3-oxopropyl)-3-oxocyclopentyl]-6-oxooctanoate?
The IUPAC name of ethyl 8-[(1R,2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-(3-ethoxy-3-oxopropyl)-3-oxocyclopentyl]-6-oxooctanoate (CID 10885576) is ethyl 8-[(1R,2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-(3-ethoxy-3-oxopropyl)-3-oxocyclopentyl]-6-oxooctanoate.
What is the SMILES notation for ethyl 8-[(1R,2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-(3-ethoxy-3-oxopropyl)-3-oxocyclopentyl]-6-oxooctanoate?
The canonical SMILES for ethyl 8-[(1R,2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-(3-ethoxy-3-oxopropyl)-3-oxocyclopentyl]-6-oxooctanoate is CCOC(=O)CCCCC(=O)CC[C@@H]1[C@H](CCC(=O)OCC)C(=O)C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl 8-[(1R,2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-(3-ethoxy-3-oxopropyl)-3-oxocyclopentyl]-6-oxooctanoate?
The InChIKey is OPKBRZXKYLLTFV-QZNHQXDQSA-N. The full InChI is InChI=1S/C26H46O7Si/c1-8-31-24(29)13-11-10-12-19(27)14-15-21-20(16-17-25(30)32-9-2)22(28)18-23(21)33-34(6,7)26(3,4)5/h20-21,23H,8-18H2,1-7H3/t20-,21+,23+/m0/s1.
What are the key properties of ethyl 8-[(1R,2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-(3-ethoxy-3-oxopropyl)-3-oxocyclopentyl]-6-oxooctanoate?
ethyl 8-[(1R,2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-(3-ethoxy-3-oxopropyl)-3-oxocyclopentyl]-6-oxooctanoate has a molecular weight of 498.73 g/mol, XLogP of 5.40, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-[(1R,2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-(3-ethoxy-3-oxopropyl)-3-oxocyclopentyl]-6-oxooctanoate is sourced from PubChem (CID 10885576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).