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

C22H38O2Si — CID 10784901

IUPAC(1S,2R,4S,6S,7R)-4-[5-[tert-butyl(dimethyl)silyl]oxypentyl]-4-methyltricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESCC(C)(C)[Si](C)(C)OCCCCC[C@@]1(C)C[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C22H38O2Si/c1-21(2,3)25(5,6)24-13-9-7-8-12-22(4)15-18-16-10-11-17(14-16)19(18)20(22)23/h10-11,16-19H,7-9,12-15H2,1-6H3/t16-,17+,18-,19+,22-/m0/s1
InChIKeyFWPDKQQHXHTEBD-XTCYKFNRSA-N
MW362.63 g/mol
LogP5.99
Rot. Bonds7

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

(1S,2R,4S,6S,7R)-4-[5-[tert-butyl(dimethyl)silyl]oxypentyl]-4-methyltricyclo[5.2.1.02,6]dec-8-en-3-one (PubChem CID 10784901) has the molecular formula C22H38O2Si and a molecular weight of 362.63 g/mol. Its IUPAC name is (1S,2R,4S,6S,7R)-4-[5-[tert-butyl(dimethyl)silyl]oxypentyl]-4-methyltricyclo[5.2.1.02,6]dec-8-en-3-one.

Molecular Properties

Compound Name(1S,2R,4S,6S,7R)-4-[5-[tert-butyl(dimethyl)silyl]oxypentyl]-4-methyltricyclo[5.2.1.02,6]dec-8-en-3-one
PubChem CID10784901
Molecular FormulaC22H38O2Si
Molecular Weight362.63 g/mol
Exact Mass362.26
IUPAC Name(1S,2R,4S,6S,7R)-4-[5-[tert-butyl(dimethyl)silyl]oxypentyl]-4-methyltricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESCC(C)(C)[Si](C)(C)OCCCCC[C@@]1(C)C[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C22H38O2Si/c1-21(2,3)25(5,6)24-13-9-7-8-12-22(4)15-18-16-10-11-17(14-16)19(18)20(22)23/h10-11,16-19H,7-9,12-15H2,1-6H3/t16-,17+,18-,19+,22-/m0/s1
InChIKeyFWPDKQQHXHTEBD-XTCYKFNRSA-N
XLogP5.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.63
LogP ≤ 55.99
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,2R,4S,6S,7R)-4-[5-[tert-butyl(dimethyl)silyl]oxypentyl]-4-methyltricyclo[5.2.1.02,6]dec-8-en-3-one?
The IUPAC name of (1S,2R,4S,6S,7R)-4-[5-[tert-butyl(dimethyl)silyl]oxypentyl]-4-methyltricyclo[5.2.1.02,6]dec-8-en-3-one (CID 10784901) is (1S,2R,4S,6S,7R)-4-[5-[tert-butyl(dimethyl)silyl]oxypentyl]-4-methyltricyclo[5.2.1.02,6]dec-8-en-3-one.
What is the SMILES notation for (1S,2R,4S,6S,7R)-4-[5-[tert-butyl(dimethyl)silyl]oxypentyl]-4-methyltricyclo[5.2.1.02,6]dec-8-en-3-one?
The canonical SMILES for (1S,2R,4S,6S,7R)-4-[5-[tert-butyl(dimethyl)silyl]oxypentyl]-4-methyltricyclo[5.2.1.02,6]dec-8-en-3-one is CC(C)(C)[Si](C)(C)OCCCCC[C@@]1(C)C[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C1.
What is the InChIKey of (1S,2R,4S,6S,7R)-4-[5-[tert-butyl(dimethyl)silyl]oxypentyl]-4-methyltricyclo[5.2.1.02,6]dec-8-en-3-one?
The InChIKey is FWPDKQQHXHTEBD-XTCYKFNRSA-N. The full InChI is InChI=1S/C22H38O2Si/c1-21(2,3)25(5,6)24-13-9-7-8-12-22(4)15-18-16-10-11-17(14-16)19(18)20(22)23/h10-11,16-19H,7-9,12-15H2,1-6H3/t16-,17+,18-,19+,22-/m0/s1.
What are the key properties of (1S,2R,4S,6S,7R)-4-[5-[tert-butyl(dimethyl)silyl]oxypentyl]-4-methyltricyclo[5.2.1.02,6]dec-8-en-3-one?
(1S,2R,4S,6S,7R)-4-[5-[tert-butyl(dimethyl)silyl]oxypentyl]-4-methyltricyclo[5.2.1.02,6]dec-8-en-3-one has a molecular weight of 362.63 g/mol, XLogP of 5.99, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,6S,7R)-4-[5-[tert-butyl(dimethyl)silyl]oxypentyl]-4-methyltricyclo[5.2.1.02,6]dec-8-en-3-one is sourced from PubChem (CID 10784901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).