(4R,4aS,6R,10aS)-2-[tert-butyl(dimethyl)silyl]oxy-4,4a,6-trimethyl-1,4,6,7,8,9,10,10a-octahydrobenzo[8]annulen-5-one

C21H38O2Si — CID 11405421

IUPAC(4R,4aS,6R,10aS)-2-[tert-butyl(dimethyl)silyl]oxy-4,4a,6-trimethyl-1,4,6,7,8,9,10,10a-octahydrobenzo[8]annulen-5-one
SMILESC[C@@H]1CCCC[C@H]2CC(O[Si](C)(C)C(C)(C)C)=C[C@@H](C)[C@@]2(C)C1=O
InChIInChI=1S/C21H38O2Si/c1-15-11-9-10-12-17-14-18(23-24(7,8)20(3,4)5)13-16(2)21(17,6)19(15)22/h13,15-17H,9-12,14H2,1-8H3/t15-,16-,17+,21-/m1/s1
InChIKeyBJYXQJMXSYZMRI-PZTGFMGMSA-N
MW350.62 g/mol
LogP6.33
Rot. Bonds2

About (4R,4aS,6R,10aS)-2-[tert-butyl(dimethyl)silyl]oxy-4,4a,6-trimethyl-1,4,6,7,8,9,10,10a-octahydrobenzo[8]annulen-5-one

(4R,4aS,6R,10aS)-2-[tert-butyl(dimethyl)silyl]oxy-4,4a,6-trimethyl-1,4,6,7,8,9,10,10a-octahydrobenzo[8]annulen-5-one (PubChem CID 11405421) has the molecular formula C21H38O2Si and a molecular weight of 350.62 g/mol. Its IUPAC name is (4R,4aS,6R,10aS)-2-[tert-butyl(dimethyl)silyl]oxy-4,4a,6-trimethyl-1,4,6,7,8,9,10,10a-octahydrobenzo[8]annulen-5-one.

Molecular Properties

Compound Name(4R,4aS,6R,10aS)-2-[tert-butyl(dimethyl)silyl]oxy-4,4a,6-trimethyl-1,4,6,7,8,9,10,10a-octahydrobenzo[8]annulen-5-one
PubChem CID11405421
Molecular FormulaC21H38O2Si
Molecular Weight350.62 g/mol
Exact Mass350.26
IUPAC Name(4R,4aS,6R,10aS)-2-[tert-butyl(dimethyl)silyl]oxy-4,4a,6-trimethyl-1,4,6,7,8,9,10,10a-octahydrobenzo[8]annulen-5-one
SMILESC[C@@H]1CCCC[C@H]2CC(O[Si](C)(C)C(C)(C)C)=C[C@@H](C)[C@@]2(C)C1=O
InChIInChI=1S/C21H38O2Si/c1-15-11-9-10-12-17-14-18(23-24(7,8)20(3,4)5)13-16(2)21(17,6)19(15)22/h13,15-17H,9-12,14H2,1-8H3/t15-,16-,17+,21-/m1/s1
InChIKeyBJYXQJMXSYZMRI-PZTGFMGMSA-N
XLogP6.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.62
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4R,4aS,6R,10aS)-2-[tert-butyl(dimethyl)silyl]oxy-4,4a,6-trimethyl-1,4,6,7,8,9,10,10a-octahydrobenzo[8]annulen-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,4aS,6R,10aS)-2-[tert-butyl(dimethyl)silyl]oxy-4,4a,6-trimethyl-1,4,6,7,8,9,10,10a-octahydrobenzo[8]annulen-5-one?
The IUPAC name of (4R,4aS,6R,10aS)-2-[tert-butyl(dimethyl)silyl]oxy-4,4a,6-trimethyl-1,4,6,7,8,9,10,10a-octahydrobenzo[8]annulen-5-one (CID 11405421) is (4R,4aS,6R,10aS)-2-[tert-butyl(dimethyl)silyl]oxy-4,4a,6-trimethyl-1,4,6,7,8,9,10,10a-octahydrobenzo[8]annulen-5-one.
What is the SMILES notation for (4R,4aS,6R,10aS)-2-[tert-butyl(dimethyl)silyl]oxy-4,4a,6-trimethyl-1,4,6,7,8,9,10,10a-octahydrobenzo[8]annulen-5-one?
The canonical SMILES for (4R,4aS,6R,10aS)-2-[tert-butyl(dimethyl)silyl]oxy-4,4a,6-trimethyl-1,4,6,7,8,9,10,10a-octahydrobenzo[8]annulen-5-one is C[C@@H]1CCCC[C@H]2CC(O[Si](C)(C)C(C)(C)C)=C[C@@H](C)[C@@]2(C)C1=O.
What is the InChIKey of (4R,4aS,6R,10aS)-2-[tert-butyl(dimethyl)silyl]oxy-4,4a,6-trimethyl-1,4,6,7,8,9,10,10a-octahydrobenzo[8]annulen-5-one?
The InChIKey is BJYXQJMXSYZMRI-PZTGFMGMSA-N. The full InChI is InChI=1S/C21H38O2Si/c1-15-11-9-10-12-17-14-18(23-24(7,8)20(3,4)5)13-16(2)21(17,6)19(15)22/h13,15-17H,9-12,14H2,1-8H3/t15-,16-,17+,21-/m1/s1.
What are the key properties of (4R,4aS,6R,10aS)-2-[tert-butyl(dimethyl)silyl]oxy-4,4a,6-trimethyl-1,4,6,7,8,9,10,10a-octahydrobenzo[8]annulen-5-one?
(4R,4aS,6R,10aS)-2-[tert-butyl(dimethyl)silyl]oxy-4,4a,6-trimethyl-1,4,6,7,8,9,10,10a-octahydrobenzo[8]annulen-5-one has a molecular weight of 350.62 g/mol, XLogP of 6.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,6R,10aS)-2-[tert-butyl(dimethyl)silyl]oxy-4,4a,6-trimethyl-1,4,6,7,8,9,10,10a-octahydrobenzo[8]annulen-5-one is sourced from PubChem (CID 11405421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).