(3aS,9aR)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3,3a,4,5,6,7,8,9a-octahydro-1H-cyclopenta[8]annulen-9-one

C19H36O2Si — CID 10592099

IUPAC(3aS,9aR)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3,3a,4,5,6,7,8,9a-octahydro-1H-cyclopenta[8]annulen-9-one
SMILESCC1(C)C[C@H]2CC(O[Si](C)(C)C(C)(C)C)CCCC(=O)[C@@H]2C1
InChIInChI=1S/C19H36O2Si/c1-18(2,3)22(6,7)21-15-9-8-10-17(20)16-13-19(4,5)12-14(16)11-15/h14-16H,8-13H2,1-7H3/t14-,15?,16-/m1/s1
InChIKeyFLLIUXPERZEVEQ-YTPLPTRZSA-N
MW324.58 g/mol
LogP5.57
Rot. Bonds2

About (3aS,9aR)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3,3a,4,5,6,7,8,9a-octahydro-1H-cyclopenta[8]annulen-9-one

(3aS,9aR)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3,3a,4,5,6,7,8,9a-octahydro-1H-cyclopenta[8]annulen-9-one (PubChem CID 10592099) has the molecular formula C19H36O2Si and a molecular weight of 324.58 g/mol. Its IUPAC name is (3aS,9aR)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3,3a,4,5,6,7,8,9a-octahydro-1H-cyclopenta[8]annulen-9-one.

Molecular Properties

Compound Name(3aS,9aR)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3,3a,4,5,6,7,8,9a-octahydro-1H-cyclopenta[8]annulen-9-one
PubChem CID10592099
Molecular FormulaC19H36O2Si
Molecular Weight324.58 g/mol
Exact Mass324.25
IUPAC Name(3aS,9aR)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3,3a,4,5,6,7,8,9a-octahydro-1H-cyclopenta[8]annulen-9-one
SMILESCC1(C)C[C@H]2CC(O[Si](C)(C)C(C)(C)C)CCCC(=O)[C@@H]2C1
InChIInChI=1S/C19H36O2Si/c1-18(2,3)22(6,7)21-15-9-8-10-17(20)16-13-19(4,5)12-14(16)11-15/h14-16H,8-13H2,1-7H3/t14-,15?,16-/m1/s1
InChIKeyFLLIUXPERZEVEQ-YTPLPTRZSA-N
XLogP5.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.58
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,9aR)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3,3a,4,5,6,7,8,9a-octahydro-1H-cyclopenta[8]annulen-9-one?
The IUPAC name of (3aS,9aR)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3,3a,4,5,6,7,8,9a-octahydro-1H-cyclopenta[8]annulen-9-one (CID 10592099) is (3aS,9aR)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3,3a,4,5,6,7,8,9a-octahydro-1H-cyclopenta[8]annulen-9-one.
What is the SMILES notation for (3aS,9aR)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3,3a,4,5,6,7,8,9a-octahydro-1H-cyclopenta[8]annulen-9-one?
The canonical SMILES for (3aS,9aR)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3,3a,4,5,6,7,8,9a-octahydro-1H-cyclopenta[8]annulen-9-one is CC1(C)C[C@H]2CC(O[Si](C)(C)C(C)(C)C)CCCC(=O)[C@@H]2C1.
What is the InChIKey of (3aS,9aR)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3,3a,4,5,6,7,8,9a-octahydro-1H-cyclopenta[8]annulen-9-one?
The InChIKey is FLLIUXPERZEVEQ-YTPLPTRZSA-N. The full InChI is InChI=1S/C19H36O2Si/c1-18(2,3)22(6,7)21-15-9-8-10-17(20)16-13-19(4,5)12-14(16)11-15/h14-16H,8-13H2,1-7H3/t14-,15?,16-/m1/s1.
What are the key properties of (3aS,9aR)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3,3a,4,5,6,7,8,9a-octahydro-1H-cyclopenta[8]annulen-9-one?
(3aS,9aR)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3,3a,4,5,6,7,8,9a-octahydro-1H-cyclopenta[8]annulen-9-one has a molecular weight of 324.58 g/mol, XLogP of 5.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9aR)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3,3a,4,5,6,7,8,9a-octahydro-1H-cyclopenta[8]annulen-9-one is sourced from PubChem (CID 10592099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).