1-[(3aS,4R,7aR)-1-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]ethanone

C21H40O2Si — CID 135005522

IUPAC1-[(3aS,4R,7aR)-1-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]ethanone
SMILESCC(=O)[C@@H]1CCC[C@]2(C)C(C(C)CO[Si](C)(C)C(C)(C)C)CC[C@@H]12
InChIInChI=1S/C21H40O2Si/c1-15(14-23-24(7,8)20(3,4)5)18-11-12-19-17(16(2)22)10-9-13-21(18,19)6/h15,17-19H,9-14H2,1-8H3/t15?,17-,18?,19-,21+/m0/s1
InChIKeyAAJJZEJGYXQKLO-STWHCMAKSA-N
MW352.64 g/mol
LogP6.07
Rot. Bonds5

About 1-[(3aS,4R,7aR)-1-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]ethanone

1-[(3aS,4R,7aR)-1-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]ethanone (PubChem CID 135005522) has the molecular formula C21H40O2Si and a molecular weight of 352.64 g/mol. Its IUPAC name is 1-[(3aS,4R,7aR)-1-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]ethanone.

Molecular Properties

Compound Name1-[(3aS,4R,7aR)-1-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]ethanone
PubChem CID135005522
Molecular FormulaC21H40O2Si
Molecular Weight352.64 g/mol
Exact Mass352.28
IUPAC Name1-[(3aS,4R,7aR)-1-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]ethanone
SMILESCC(=O)[C@@H]1CCC[C@]2(C)C(C(C)CO[Si](C)(C)C(C)(C)C)CC[C@@H]12
InChIInChI=1S/C21H40O2Si/c1-15(14-23-24(7,8)20(3,4)5)18-11-12-19-17(16(2)22)10-9-13-21(18,19)6/h15,17-19H,9-14H2,1-8H3/t15?,17-,18?,19-,21+/m0/s1
InChIKeyAAJJZEJGYXQKLO-STWHCMAKSA-N
XLogP6.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.64
LogP ≤ 56.07
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,4R,7aR)-1-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]ethanone?
The IUPAC name of 1-[(3aS,4R,7aR)-1-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]ethanone (CID 135005522) is 1-[(3aS,4R,7aR)-1-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]ethanone.
What is the SMILES notation for 1-[(3aS,4R,7aR)-1-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]ethanone?
The canonical SMILES for 1-[(3aS,4R,7aR)-1-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]ethanone is CC(=O)[C@@H]1CCC[C@]2(C)C(C(C)CO[Si](C)(C)C(C)(C)C)CC[C@@H]12.
What is the InChIKey of 1-[(3aS,4R,7aR)-1-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]ethanone?
The InChIKey is AAJJZEJGYXQKLO-STWHCMAKSA-N. The full InChI is InChI=1S/C21H40O2Si/c1-15(14-23-24(7,8)20(3,4)5)18-11-12-19-17(16(2)22)10-9-13-21(18,19)6/h15,17-19H,9-14H2,1-8H3/t15?,17-,18?,19-,21+/m0/s1.
What are the key properties of 1-[(3aS,4R,7aR)-1-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]ethanone?
1-[(3aS,4R,7aR)-1-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]ethanone has a molecular weight of 352.64 g/mol, XLogP of 6.07, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,4R,7aR)-1-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]ethanone is sourced from PubChem (CID 135005522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).