(1S,2R,5R,6R,7R)-5-[4-[tert-butyl(dimethyl)silyl]oxybut-1-en-2-yl]-4-methyltricyclo[5.2.1.02,6]dec-8-en-3-one

C21H34O2Si — CID 10860936

IUPAC(1S,2R,5R,6R,7R)-5-[4-[tert-butyl(dimethyl)silyl]oxybut-1-en-2-yl]-4-methyltricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESC=C(CCO[Si](C)(C)C(C)(C)C)[C@H]1C(C)C(=O)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C21H34O2Si/c1-13(10-11-23-24(6,7)21(3,4)5)17-14(2)20(22)19-16-9-8-15(12-16)18(17)19/h8-9,14-19H,1,10-12H2,2-7H3/t14?,15-,16+,17-,18+,19+/m0/s1
InChIKeyMWJPRIJFMOLAPC-CFIQQJQHSA-N
MW346.59 g/mol
LogP5.23
Rot. Bonds5

About (1S,2R,5R,6R,7R)-5-[4-[tert-butyl(dimethyl)silyl]oxybut-1-en-2-yl]-4-methyltricyclo[5.2.1.02,6]dec-8-en-3-one

(1S,2R,5R,6R,7R)-5-[4-[tert-butyl(dimethyl)silyl]oxybut-1-en-2-yl]-4-methyltricyclo[5.2.1.02,6]dec-8-en-3-one (PubChem CID 10860936) has the molecular formula C21H34O2Si and a molecular weight of 346.59 g/mol. Its IUPAC name is (1S,2R,5R,6R,7R)-5-[4-[tert-butyl(dimethyl)silyl]oxybut-1-en-2-yl]-4-methyltricyclo[5.2.1.02,6]dec-8-en-3-one.

Molecular Properties

Compound Name(1S,2R,5R,6R,7R)-5-[4-[tert-butyl(dimethyl)silyl]oxybut-1-en-2-yl]-4-methyltricyclo[5.2.1.02,6]dec-8-en-3-one
PubChem CID10860936
Molecular FormulaC21H34O2Si
Molecular Weight346.59 g/mol
Exact Mass346.23
IUPAC Name(1S,2R,5R,6R,7R)-5-[4-[tert-butyl(dimethyl)silyl]oxybut-1-en-2-yl]-4-methyltricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESC=C(CCO[Si](C)(C)C(C)(C)C)[C@H]1C(C)C(=O)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C21H34O2Si/c1-13(10-11-23-24(6,7)21(3,4)5)17-14(2)20(22)19-16-9-8-15(12-16)18(17)19/h8-9,14-19H,1,10-12H2,2-7H3/t14?,15-,16+,17-,18+,19+/m0/s1
InChIKeyMWJPRIJFMOLAPC-CFIQQJQHSA-N
XLogP5.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.59
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (1S,2R,5R,6R,7R)-5-[4-[tert-butyl(dimethyl)silyl]oxybut-1-en-2-yl]-4-methyltricyclo[5.2.1.02,6]dec-8-en-3-one?
The IUPAC name of (1S,2R,5R,6R,7R)-5-[4-[tert-butyl(dimethyl)silyl]oxybut-1-en-2-yl]-4-methyltricyclo[5.2.1.02,6]dec-8-en-3-one (CID 10860936) is (1S,2R,5R,6R,7R)-5-[4-[tert-butyl(dimethyl)silyl]oxybut-1-en-2-yl]-4-methyltricyclo[5.2.1.02,6]dec-8-en-3-one.
What is the SMILES notation for (1S,2R,5R,6R,7R)-5-[4-[tert-butyl(dimethyl)silyl]oxybut-1-en-2-yl]-4-methyltricyclo[5.2.1.02,6]dec-8-en-3-one?
The canonical SMILES for (1S,2R,5R,6R,7R)-5-[4-[tert-butyl(dimethyl)silyl]oxybut-1-en-2-yl]-4-methyltricyclo[5.2.1.02,6]dec-8-en-3-one is C=C(CCO[Si](C)(C)C(C)(C)C)[C@H]1C(C)C(=O)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1.
What is the InChIKey of (1S,2R,5R,6R,7R)-5-[4-[tert-butyl(dimethyl)silyl]oxybut-1-en-2-yl]-4-methyltricyclo[5.2.1.02,6]dec-8-en-3-one?
The InChIKey is MWJPRIJFMOLAPC-CFIQQJQHSA-N. The full InChI is InChI=1S/C21H34O2Si/c1-13(10-11-23-24(6,7)21(3,4)5)17-14(2)20(22)19-16-9-8-15(12-16)18(17)19/h8-9,14-19H,1,10-12H2,2-7H3/t14?,15-,16+,17-,18+,19+/m0/s1.
What are the key properties of (1S,2R,5R,6R,7R)-5-[4-[tert-butyl(dimethyl)silyl]oxybut-1-en-2-yl]-4-methyltricyclo[5.2.1.02,6]dec-8-en-3-one?
(1S,2R,5R,6R,7R)-5-[4-[tert-butyl(dimethyl)silyl]oxybut-1-en-2-yl]-4-methyltricyclo[5.2.1.02,6]dec-8-en-3-one has a molecular weight of 346.59 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,6R,7R)-5-[4-[tert-butyl(dimethyl)silyl]oxybut-1-en-2-yl]-4-methyltricyclo[5.2.1.02,6]dec-8-en-3-one is sourced from PubChem (CID 10860936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).