(1S,3S,4R)-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,5-dimethylbicyclo[2.2.2]oct-5-en-2-one

C19H34O2Si — CID 11088582

IUPAC(1S,3S,4R)-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,5-dimethylbicyclo[2.2.2]oct-5-en-2-one
SMILESCC1=C[C@@H]2CC[C@@]1(CCCO[Si](C)(C)C(C)(C)C)[C@H](C)C2=O
InChIInChI=1S/C19H34O2Si/c1-14-13-16-9-11-19(14,15(2)17(16)20)10-8-12-21-22(6,7)18(3,4)5/h13,15-16H,8-12H2,1-7H3/t15-,16+,19-/m1/s1
InChIKeyHHMKIRXJIORDMQ-JTDSTZFVSA-N
MW322.57 g/mol
LogP5.35
Rot. Bonds5

About (1S,3S,4R)-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,5-dimethylbicyclo[2.2.2]oct-5-en-2-one

(1S,3S,4R)-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,5-dimethylbicyclo[2.2.2]oct-5-en-2-one (PubChem CID 11088582) has the molecular formula C19H34O2Si and a molecular weight of 322.57 g/mol. Its IUPAC name is (1S,3S,4R)-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,5-dimethylbicyclo[2.2.2]oct-5-en-2-one.

Molecular Properties

Compound Name(1S,3S,4R)-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,5-dimethylbicyclo[2.2.2]oct-5-en-2-one
PubChem CID11088582
Molecular FormulaC19H34O2Si
Molecular Weight322.57 g/mol
Exact Mass322.23
IUPAC Name(1S,3S,4R)-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,5-dimethylbicyclo[2.2.2]oct-5-en-2-one
SMILESCC1=C[C@@H]2CC[C@@]1(CCCO[Si](C)(C)C(C)(C)C)[C@H](C)C2=O
InChIInChI=1S/C19H34O2Si/c1-14-13-16-9-11-19(14,15(2)17(16)20)10-8-12-21-22(6,7)18(3,4)5/h13,15-16H,8-12H2,1-7H3/t15-,16+,19-/m1/s1
InChIKeyHHMKIRXJIORDMQ-JTDSTZFVSA-N
XLogP5.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.57
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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,3S,4R)-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,5-dimethylbicyclo[2.2.2]oct-5-en-2-one?
The IUPAC name of (1S,3S,4R)-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,5-dimethylbicyclo[2.2.2]oct-5-en-2-one (CID 11088582) is (1S,3S,4R)-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,5-dimethylbicyclo[2.2.2]oct-5-en-2-one.
What is the SMILES notation for (1S,3S,4R)-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,5-dimethylbicyclo[2.2.2]oct-5-en-2-one?
The canonical SMILES for (1S,3S,4R)-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,5-dimethylbicyclo[2.2.2]oct-5-en-2-one is CC1=C[C@@H]2CC[C@@]1(CCCO[Si](C)(C)C(C)(C)C)[C@H](C)C2=O.
What is the InChIKey of (1S,3S,4R)-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,5-dimethylbicyclo[2.2.2]oct-5-en-2-one?
The InChIKey is HHMKIRXJIORDMQ-JTDSTZFVSA-N. The full InChI is InChI=1S/C19H34O2Si/c1-14-13-16-9-11-19(14,15(2)17(16)20)10-8-12-21-22(6,7)18(3,4)5/h13,15-16H,8-12H2,1-7H3/t15-,16+,19-/m1/s1.
What are the key properties of (1S,3S,4R)-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,5-dimethylbicyclo[2.2.2]oct-5-en-2-one?
(1S,3S,4R)-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,5-dimethylbicyclo[2.2.2]oct-5-en-2-one has a molecular weight of 322.57 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R)-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3,5-dimethylbicyclo[2.2.2]oct-5-en-2-one is sourced from PubChem (CID 11088582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).