ethyl (1R,2R,5R,7S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-ethoxy-3-oxopropyl)tricyclo[5.3.0.02,5]dec-3-ene-3-carboxylate

C24H40O5Si — CID 11070172

IUPACethyl (1R,2R,5R,7S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-ethoxy-3-oxopropyl)tricyclo[5.3.0.02,5]dec-3-ene-3-carboxylate
SMILESCCOC(=O)CC[C@]12CCC[C@H]1C[C@@H]1C=C(C(=O)OCC)[C@@]12O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H40O5Si/c1-8-27-20(25)12-14-23-13-10-11-17(23)15-18-16-19(21(26)28-9-2)24(18,23)29-30(6,7)22(3,4)5/h16-18H,8-15H2,1-7H3/t17-,18+,23+,24-/m0/s1
InChIKeyPVILFKXPZCJGHP-QWAURFOWSA-N
MW436.67 g/mol
LogP5.40
Rot. Bonds8

About ethyl (1R,2R,5R,7S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-ethoxy-3-oxopropyl)tricyclo[5.3.0.02,5]dec-3-ene-3-carboxylate

ethyl (1R,2R,5R,7S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-ethoxy-3-oxopropyl)tricyclo[5.3.0.02,5]dec-3-ene-3-carboxylate (PubChem CID 11070172) has the molecular formula C24H40O5Si and a molecular weight of 436.67 g/mol. Its IUPAC name is ethyl (1R,2R,5R,7S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-ethoxy-3-oxopropyl)tricyclo[5.3.0.02,5]dec-3-ene-3-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,5R,7S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-ethoxy-3-oxopropyl)tricyclo[5.3.0.02,5]dec-3-ene-3-carboxylate
PubChem CID11070172
Molecular FormulaC24H40O5Si
Molecular Weight436.67 g/mol
Exact Mass436.26
IUPAC Nameethyl (1R,2R,5R,7S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-ethoxy-3-oxopropyl)tricyclo[5.3.0.02,5]dec-3-ene-3-carboxylate
SMILESCCOC(=O)CC[C@]12CCC[C@H]1C[C@@H]1C=C(C(=O)OCC)[C@@]12O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H40O5Si/c1-8-27-20(25)12-14-23-13-10-11-17(23)15-18-16-19(21(26)28-9-2)24(18,23)29-30(6,7)22(3,4)5/h16-18H,8-15H2,1-7H3/t17-,18+,23+,24-/m0/s1
InChIKeyPVILFKXPZCJGHP-QWAURFOWSA-N
XLogP5.40
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.67
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (1R,2R,5R,7S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-ethoxy-3-oxopropyl)tricyclo[5.3.0.02,5]dec-3-ene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,5R,7S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-ethoxy-3-oxopropyl)tricyclo[5.3.0.02,5]dec-3-ene-3-carboxylate?
The IUPAC name of ethyl (1R,2R,5R,7S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-ethoxy-3-oxopropyl)tricyclo[5.3.0.02,5]dec-3-ene-3-carboxylate (CID 11070172) is ethyl (1R,2R,5R,7S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-ethoxy-3-oxopropyl)tricyclo[5.3.0.02,5]dec-3-ene-3-carboxylate.
What is the SMILES notation for ethyl (1R,2R,5R,7S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-ethoxy-3-oxopropyl)tricyclo[5.3.0.02,5]dec-3-ene-3-carboxylate?
The canonical SMILES for ethyl (1R,2R,5R,7S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-ethoxy-3-oxopropyl)tricyclo[5.3.0.02,5]dec-3-ene-3-carboxylate is CCOC(=O)CC[C@]12CCC[C@H]1C[C@@H]1C=C(C(=O)OCC)[C@@]12O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (1R,2R,5R,7S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-ethoxy-3-oxopropyl)tricyclo[5.3.0.02,5]dec-3-ene-3-carboxylate?
The InChIKey is PVILFKXPZCJGHP-QWAURFOWSA-N. The full InChI is InChI=1S/C24H40O5Si/c1-8-27-20(25)12-14-23-13-10-11-17(23)15-18-16-19(21(26)28-9-2)24(18,23)29-30(6,7)22(3,4)5/h16-18H,8-15H2,1-7H3/t17-,18+,23+,24-/m0/s1.
What are the key properties of ethyl (1R,2R,5R,7S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-ethoxy-3-oxopropyl)tricyclo[5.3.0.02,5]dec-3-ene-3-carboxylate?
ethyl (1R,2R,5R,7S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-ethoxy-3-oxopropyl)tricyclo[5.3.0.02,5]dec-3-ene-3-carboxylate has a molecular weight of 436.67 g/mol, XLogP of 5.40, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,5R,7S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-ethoxy-3-oxopropyl)tricyclo[5.3.0.02,5]dec-3-ene-3-carboxylate is sourced from PubChem (CID 11070172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).