(6S,7S,8R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]tricyclo[6.4.1.02,6]tridec-1-ene-9,13-dione

C21H34O3Si — CID 101070844

IUPAC(6S,7S,8R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]tricyclo[6.4.1.02,6]tridec-1-ene-9,13-dione
SMILESCC(C)(C)[Si](C)(C)OCC[C@@H]1[C@@H]2C(=O)CCCC(=C3CCC[C@H]31)C2=O
InChIInChI=1S/C21H34O3Si/c1-21(2,3)25(4,5)24-13-12-16-14-8-6-9-15(14)17-10-7-11-18(22)19(16)20(17)23/h14,16,19H,6-13H2,1-5H3/t14-,16+,19-/m1/s1
InChIKeyPQNOBXVTCUJRCQ-SIXWZSSISA-N
MW362.59 g/mol
LogP5.06
Rot. Bonds4

About (6S,7S,8R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]tricyclo[6.4.1.02,6]tridec-1-ene-9,13-dione

(6S,7S,8R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]tricyclo[6.4.1.02,6]tridec-1-ene-9,13-dione (PubChem CID 101070844) has the molecular formula C21H34O3Si and a molecular weight of 362.59 g/mol. Its IUPAC name is (6S,7S,8R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]tricyclo[6.4.1.02,6]tridec-1-ene-9,13-dione.

Molecular Properties

Compound Name(6S,7S,8R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]tricyclo[6.4.1.02,6]tridec-1-ene-9,13-dione
PubChem CID101070844
Molecular FormulaC21H34O3Si
Molecular Weight362.59 g/mol
Exact Mass362.23
IUPAC Name(6S,7S,8R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]tricyclo[6.4.1.02,6]tridec-1-ene-9,13-dione
SMILESCC(C)(C)[Si](C)(C)OCC[C@@H]1[C@@H]2C(=O)CCCC(=C3CCC[C@H]31)C2=O
InChIInChI=1S/C21H34O3Si/c1-21(2,3)25(4,5)24-13-12-16-14-8-6-9-15(14)17-10-7-11-18(22)19(16)20(17)23/h14,16,19H,6-13H2,1-5H3/t14-,16+,19-/m1/s1
InChIKeyPQNOBXVTCUJRCQ-SIXWZSSISA-N
XLogP5.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.59
LogP ≤ 55.06
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[6.4.1.02,6]tridec-1-ene-9,13-dione?
The IUPAC name of (6S,7S,8R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]tricyclo[6.4.1.02,6]tridec-1-ene-9,13-dione (CID 101070844) is (6S,7S,8R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]tricyclo[6.4.1.02,6]tridec-1-ene-9,13-dione.
What is the SMILES notation for (6S,7S,8R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]tricyclo[6.4.1.02,6]tridec-1-ene-9,13-dione?
The canonical SMILES for (6S,7S,8R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]tricyclo[6.4.1.02,6]tridec-1-ene-9,13-dione is CC(C)(C)[Si](C)(C)OCC[C@@H]1[C@@H]2C(=O)CCCC(=C3CCC[C@H]31)C2=O.
What is the InChIKey of (6S,7S,8R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]tricyclo[6.4.1.02,6]tridec-1-ene-9,13-dione?
The InChIKey is PQNOBXVTCUJRCQ-SIXWZSSISA-N. The full InChI is InChI=1S/C21H34O3Si/c1-21(2,3)25(4,5)24-13-12-16-14-8-6-9-15(14)17-10-7-11-18(22)19(16)20(17)23/h14,16,19H,6-13H2,1-5H3/t14-,16+,19-/m1/s1.
What are the key properties of (6S,7S,8R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]tricyclo[6.4.1.02,6]tridec-1-ene-9,13-dione?
(6S,7S,8R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]tricyclo[6.4.1.02,6]tridec-1-ene-9,13-dione has a molecular weight of 362.59 g/mol, XLogP of 5.06, 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[6.4.1.02,6]tridec-1-ene-9,13-dione is sourced from PubChem (CID 101070844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).