(6S,7S,8R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]tricyclo[6.5.1.02,6]tetradec-1-ene-9,14-dione

C22H36O3Si — CID 101070846

IUPAC(6S,7S,8R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]tricyclo[6.5.1.02,6]tetradec-1-ene-9,14-dione
SMILESCC(C)(C)[Si](C)(C)OCC[C@@H]1[C@@H]2C(=O)CCCCC(=C3CCC[C@H]31)C2=O
InChIInChI=1S/C22H36O3Si/c1-22(2,3)26(4,5)25-14-13-17-15-10-8-11-16(15)18-9-6-7-12-19(23)20(17)21(18)24/h15,17,20H,6-14H2,1-5H3/t15-,17+,20-/m1/s1
InChIKeyXZYIWLJTEBPUED-OXFYSEKESA-N
MW376.61 g/mol
LogP5.45
Rot. Bonds4

About (6S,7S,8R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]tricyclo[6.5.1.02,6]tetradec-1-ene-9,14-dione

(6S,7S,8R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]tricyclo[6.5.1.02,6]tetradec-1-ene-9,14-dione (PubChem CID 101070846) has the molecular formula C22H36O3Si and a molecular weight of 376.61 g/mol. Its IUPAC name is (6S,7S,8R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]tricyclo[6.5.1.02,6]tetradec-1-ene-9,14-dione.

Molecular Properties

Compound Name(6S,7S,8R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]tricyclo[6.5.1.02,6]tetradec-1-ene-9,14-dione
PubChem CID101070846
Molecular FormulaC22H36O3Si
Molecular Weight376.61 g/mol
Exact Mass376.24
IUPAC Name(6S,7S,8R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]tricyclo[6.5.1.02,6]tetradec-1-ene-9,14-dione
SMILESCC(C)(C)[Si](C)(C)OCC[C@@H]1[C@@H]2C(=O)CCCCC(=C3CCC[C@H]31)C2=O
InChIInChI=1S/C22H36O3Si/c1-22(2,3)26(4,5)25-14-13-17-15-10-8-11-16(15)18-9-6-7-12-19(23)20(17)21(18)24/h15,17,20H,6-14H2,1-5H3/t15-,17+,20-/m1/s1
InChIKeyXZYIWLJTEBPUED-OXFYSEKESA-N
XLogP5.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.61
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S,7S,8R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]tricyclo[6.5.1.02,6]tetradec-1-ene-9,14-dione?
The IUPAC name of (6S,7S,8R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]tricyclo[6.5.1.02,6]tetradec-1-ene-9,14-dione (CID 101070846) is (6S,7S,8R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]tricyclo[6.5.1.02,6]tetradec-1-ene-9,14-dione.
What is the SMILES notation for (6S,7S,8R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]tricyclo[6.5.1.02,6]tetradec-1-ene-9,14-dione?
The canonical SMILES for (6S,7S,8R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]tricyclo[6.5.1.02,6]tetradec-1-ene-9,14-dione is CC(C)(C)[Si](C)(C)OCC[C@@H]1[C@@H]2C(=O)CCCCC(=C3CCC[C@H]31)C2=O.
What is the InChIKey of (6S,7S,8R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]tricyclo[6.5.1.02,6]tetradec-1-ene-9,14-dione?
The InChIKey is XZYIWLJTEBPUED-OXFYSEKESA-N. The full InChI is InChI=1S/C22H36O3Si/c1-22(2,3)26(4,5)25-14-13-17-15-10-8-11-16(15)18-9-6-7-12-19(23)20(17)21(18)24/h15,17,20H,6-14H2,1-5H3/t15-,17+,20-/m1/s1.
What are the key properties of (6S,7S,8R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]tricyclo[6.5.1.02,6]tetradec-1-ene-9,14-dione?
(6S,7S,8R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]tricyclo[6.5.1.02,6]tetradec-1-ene-9,14-dione has a molecular weight of 376.61 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S,8R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]tricyclo[6.5.1.02,6]tetradec-1-ene-9,14-dione is sourced from PubChem (CID 101070846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).