(4R)-4-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]pentan-2-one

C21H38O2Si — CID 11233429

IUPAC(4R)-4-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]pentan-2-one
SMILESCC[Si](CC)(CC)O[C@H]1CCC[C@]2(C)C([C@H](C)CC(C)=O)=CC[C@@H]12
InChIInChI=1S/C21H38O2Si/c1-7-24(8-2,9-3)23-20-11-10-14-21(6)18(12-13-19(20)21)16(4)15-17(5)22/h12,16,19-20H,7-11,13-15H2,1-6H3/t16-,19+,20+,21-/m1/s1
InChIKeyWPLQDLBRAYQOEL-MBPVOVBZSA-N
MW350.62 g/mol
LogP6.13
Rot. Bonds8

About (4R)-4-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]pentan-2-one

(4R)-4-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]pentan-2-one (PubChem CID 11233429) has the molecular formula C21H38O2Si and a molecular weight of 350.62 g/mol. Its IUPAC name is (4R)-4-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]pentan-2-one.

Molecular Properties

Compound Name(4R)-4-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]pentan-2-one
PubChem CID11233429
Molecular FormulaC21H38O2Si
Molecular Weight350.62 g/mol
Exact Mass350.26
IUPAC Name(4R)-4-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]pentan-2-one
SMILESCC[Si](CC)(CC)O[C@H]1CCC[C@]2(C)C([C@H](C)CC(C)=O)=CC[C@@H]12
InChIInChI=1S/C21H38O2Si/c1-7-24(8-2,9-3)23-20-11-10-14-21(6)18(12-13-19(20)21)16(4)15-17(5)22/h12,16,19-20H,7-11,13-15H2,1-6H3/t16-,19+,20+,21-/m1/s1
InChIKeyWPLQDLBRAYQOEL-MBPVOVBZSA-N
XLogP6.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.62
LogP ≤ 56.13
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 (4R)-4-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]pentan-2-one?
The IUPAC name of (4R)-4-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]pentan-2-one (CID 11233429) is (4R)-4-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]pentan-2-one.
What is the SMILES notation for (4R)-4-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]pentan-2-one?
The canonical SMILES for (4R)-4-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]pentan-2-one is CC[Si](CC)(CC)O[C@H]1CCC[C@]2(C)C([C@H](C)CC(C)=O)=CC[C@@H]12.
What is the InChIKey of (4R)-4-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]pentan-2-one?
The InChIKey is WPLQDLBRAYQOEL-MBPVOVBZSA-N. The full InChI is InChI=1S/C21H38O2Si/c1-7-24(8-2,9-3)23-20-11-10-14-21(6)18(12-13-19(20)21)16(4)15-17(5)22/h12,16,19-20H,7-11,13-15H2,1-6H3/t16-,19+,20+,21-/m1/s1.
What are the key properties of (4R)-4-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]pentan-2-one?
(4R)-4-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]pentan-2-one has a molecular weight of 350.62 g/mol, XLogP of 6.13, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]pentan-2-one is sourced from PubChem (CID 11233429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).