1-[(3aS,9aR,9bS)-9b-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-5-yl]ethanone

C22H38O2Si — CID 11349016

IUPAC1-[(3aS,9aR,9bS)-9b-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-5-yl]ethanone
SMILESCC(=O)C1=C2CCCC[C@H]2[C@@]2(O[Si](C)(C)C(C)(C)C)CCC[C@@]2(C)C1
InChIInChI=1S/C22H38O2Si/c1-16(23)18-15-21(5)13-10-14-22(21,19-12-9-8-11-17(18)19)24-25(6,7)20(2,3)4/h19H,8-15H2,1-7H3/t19-,21+,22+/m1/s1
InChIKeySPCODANHDHEGQQ-HJNYFJLDSA-N
MW362.63 g/mol
LogP6.42
Rot. Bonds3

About 1-[(3aS,9aR,9bS)-9b-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-5-yl]ethanone

1-[(3aS,9aR,9bS)-9b-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-5-yl]ethanone (PubChem CID 11349016) has the molecular formula C22H38O2Si and a molecular weight of 362.63 g/mol. Its IUPAC name is 1-[(3aS,9aR,9bS)-9b-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-5-yl]ethanone.

Molecular Properties

Compound Name1-[(3aS,9aR,9bS)-9b-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-5-yl]ethanone
PubChem CID11349016
Molecular FormulaC22H38O2Si
Molecular Weight362.63 g/mol
Exact Mass362.26
IUPAC Name1-[(3aS,9aR,9bS)-9b-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-5-yl]ethanone
SMILESCC(=O)C1=C2CCCC[C@H]2[C@@]2(O[Si](C)(C)C(C)(C)C)CCC[C@@]2(C)C1
InChIInChI=1S/C22H38O2Si/c1-16(23)18-15-21(5)13-10-14-22(21,19-12-9-8-11-17(18)19)24-25(6,7)20(2,3)4/h19H,8-15H2,1-7H3/t19-,21+,22+/m1/s1
InChIKeySPCODANHDHEGQQ-HJNYFJLDSA-N
XLogP6.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.63
LogP ≤ 56.42
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 1-[(3aS,9aR,9bS)-9b-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-5-yl]ethanone?
The IUPAC name of 1-[(3aS,9aR,9bS)-9b-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-5-yl]ethanone (CID 11349016) is 1-[(3aS,9aR,9bS)-9b-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-5-yl]ethanone.
What is the SMILES notation for 1-[(3aS,9aR,9bS)-9b-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-5-yl]ethanone?
The canonical SMILES for 1-[(3aS,9aR,9bS)-9b-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-5-yl]ethanone is CC(=O)C1=C2CCCC[C@H]2[C@@]2(O[Si](C)(C)C(C)(C)C)CCC[C@@]2(C)C1.
What is the InChIKey of 1-[(3aS,9aR,9bS)-9b-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-5-yl]ethanone?
The InChIKey is SPCODANHDHEGQQ-HJNYFJLDSA-N. The full InChI is InChI=1S/C22H38O2Si/c1-16(23)18-15-21(5)13-10-14-22(21,19-12-9-8-11-17(18)19)24-25(6,7)20(2,3)4/h19H,8-15H2,1-7H3/t19-,21+,22+/m1/s1.
What are the key properties of 1-[(3aS,9aR,9bS)-9b-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-5-yl]ethanone?
1-[(3aS,9aR,9bS)-9b-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-5-yl]ethanone has a molecular weight of 362.63 g/mol, XLogP of 6.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,9aR,9bS)-9b-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-5-yl]ethanone is sourced from PubChem (CID 11349016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).