ethyl (1R,4S,5S,6S,13S)-3-oxo-6-trimethylsilyl-2-oxatricyclo[6.4.1.04,13]tridec-7-ene-5-carboxylate

C18H28O4Si — CID 166440579

IUPACethyl (1R,4S,5S,6S,13S)-3-oxo-6-trimethylsilyl-2-oxatricyclo[6.4.1.04,13]tridec-7-ene-5-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2C(=O)O[C@@H]3CCCCC(=C[C@@H]1[Si](C)(C)C)[C@H]23
InChIInChI=1S/C18H28O4Si/c1-5-21-17(19)15-13(23(2,3)4)10-11-8-6-7-9-12-14(11)16(15)18(20)22-12/h10,12-16H,5-9H2,1-4H3/t12-,13+,14+,15+,16+/m1/s1
InChIKeyZRIBHIJAYXMHKF-YXMSTPNBSA-N
MW336.50 g/mol
LogP3.55
Rot. Bonds3

About ethyl (1R,4S,5S,6S,13S)-3-oxo-6-trimethylsilyl-2-oxatricyclo[6.4.1.04,13]tridec-7-ene-5-carboxylate

ethyl (1R,4S,5S,6S,13S)-3-oxo-6-trimethylsilyl-2-oxatricyclo[6.4.1.04,13]tridec-7-ene-5-carboxylate (PubChem CID 166440579) has the molecular formula C18H28O4Si and a molecular weight of 336.50 g/mol. Its IUPAC name is ethyl (1R,4S,5S,6S,13S)-3-oxo-6-trimethylsilyl-2-oxatricyclo[6.4.1.04,13]tridec-7-ene-5-carboxylate.

Molecular Properties

Compound Nameethyl (1R,4S,5S,6S,13S)-3-oxo-6-trimethylsilyl-2-oxatricyclo[6.4.1.04,13]tridec-7-ene-5-carboxylate
PubChem CID166440579
Molecular FormulaC18H28O4Si
Molecular Weight336.50 g/mol
Exact Mass336.18
IUPAC Nameethyl (1R,4S,5S,6S,13S)-3-oxo-6-trimethylsilyl-2-oxatricyclo[6.4.1.04,13]tridec-7-ene-5-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2C(=O)O[C@@H]3CCCCC(=C[C@@H]1[Si](C)(C)C)[C@H]23
InChIInChI=1S/C18H28O4Si/c1-5-21-17(19)15-13(23(2,3)4)10-11-8-6-7-9-12-14(11)16(15)18(20)22-12/h10,12-16H,5-9H2,1-4H3/t12-,13+,14+,15+,16+/m1/s1
InChIKeyZRIBHIJAYXMHKF-YXMSTPNBSA-N
XLogP3.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,4S,5S,6S,13S)-3-oxo-6-trimethylsilyl-2-oxatricyclo[6.4.1.04,13]tridec-7-ene-5-carboxylate?
The IUPAC name of ethyl (1R,4S,5S,6S,13S)-3-oxo-6-trimethylsilyl-2-oxatricyclo[6.4.1.04,13]tridec-7-ene-5-carboxylate (CID 166440579) is ethyl (1R,4S,5S,6S,13S)-3-oxo-6-trimethylsilyl-2-oxatricyclo[6.4.1.04,13]tridec-7-ene-5-carboxylate.
What is the SMILES notation for ethyl (1R,4S,5S,6S,13S)-3-oxo-6-trimethylsilyl-2-oxatricyclo[6.4.1.04,13]tridec-7-ene-5-carboxylate?
The canonical SMILES for ethyl (1R,4S,5S,6S,13S)-3-oxo-6-trimethylsilyl-2-oxatricyclo[6.4.1.04,13]tridec-7-ene-5-carboxylate is CCOC(=O)[C@@H]1[C@H]2C(=O)O[C@@H]3CCCCC(=C[C@@H]1[Si](C)(C)C)[C@H]23.
What is the InChIKey of ethyl (1R,4S,5S,6S,13S)-3-oxo-6-trimethylsilyl-2-oxatricyclo[6.4.1.04,13]tridec-7-ene-5-carboxylate?
The InChIKey is ZRIBHIJAYXMHKF-YXMSTPNBSA-N. The full InChI is InChI=1S/C18H28O4Si/c1-5-21-17(19)15-13(23(2,3)4)10-11-8-6-7-9-12-14(11)16(15)18(20)22-12/h10,12-16H,5-9H2,1-4H3/t12-,13+,14+,15+,16+/m1/s1.
What are the key properties of ethyl (1R,4S,5S,6S,13S)-3-oxo-6-trimethylsilyl-2-oxatricyclo[6.4.1.04,13]tridec-7-ene-5-carboxylate?
ethyl (1R,4S,5S,6S,13S)-3-oxo-6-trimethylsilyl-2-oxatricyclo[6.4.1.04,13]tridec-7-ene-5-carboxylate has a molecular weight of 336.50 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,4S,5S,6S,13S)-3-oxo-6-trimethylsilyl-2-oxatricyclo[6.4.1.04,13]tridec-7-ene-5-carboxylate is sourced from PubChem (CID 166440579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).