1-[(1aS,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,5,6,7-octahydrocyclopropa[i]inden-1a-yl]ethanone

C18H32O2Si — CID 11130649

IUPAC1-[(1aS,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,5,6,7-octahydrocyclopropa[i]inden-1a-yl]ethanone
SMILESCC(=O)[C@]12CC[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@@]31C2
InChIInChI=1S/C18H32O2Si/c1-13(19)17-11-9-14-15(8-7-10-18(14,17)12-17)20-21(5,6)16(2,3)4/h14-15H,7-12H2,1-6H3/t14-,15-,17+,18+/m0/s1
InChIKeyVLFCJCQAUPERSP-CWLKWCNXSA-N
MW308.54 g/mol
LogP4.94
Rot. Bonds3

About 1-[(1aS,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,5,6,7-octahydrocyclopropa[i]inden-1a-yl]ethanone

1-[(1aS,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,5,6,7-octahydrocyclopropa[i]inden-1a-yl]ethanone (PubChem CID 11130649) has the molecular formula C18H32O2Si and a molecular weight of 308.54 g/mol. Its IUPAC name is 1-[(1aS,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,5,6,7-octahydrocyclopropa[i]inden-1a-yl]ethanone.

Molecular Properties

Compound Name1-[(1aS,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,5,6,7-octahydrocyclopropa[i]inden-1a-yl]ethanone
PubChem CID11130649
Molecular FormulaC18H32O2Si
Molecular Weight308.54 g/mol
Exact Mass308.22
IUPAC Name1-[(1aS,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,5,6,7-octahydrocyclopropa[i]inden-1a-yl]ethanone
SMILESCC(=O)[C@]12CC[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@@]31C2
InChIInChI=1S/C18H32O2Si/c1-13(19)17-11-9-14-15(8-7-10-18(14,17)12-17)20-21(5,6)16(2,3)4/h14-15H,7-12H2,1-6H3/t14-,15-,17+,18+/m0/s1
InChIKeyVLFCJCQAUPERSP-CWLKWCNXSA-N
XLogP4.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.54
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(1aS,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,5,6,7-octahydrocyclopropa[i]inden-1a-yl]ethanone with MolForge

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Related Compounds

(3S,5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-trimethylsilyloxy-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 16082384
(1R,2R,3S,6S,9R,11S,13R,14S)-14-hydroxy-6,9,13-trimethyl-3-propan-2-yltetracyclo[7.5.0.02,6.011,13]tetradecan-7-one
CID 162883653
Androsterone, TBDMSi (3-O)
CID 22211869
Androstan-17-one, 3-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-, (3alpha,5beta)-
CID 68547084
(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
CID 11808158
5-[(3R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,1,1-trifluorohexan-2-one
CID 58326185
Androstan-17-one, 3-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-, (3beta,5alpha)-
CID 524932
5beta-Androstan-17-one, 3beta-(trimethylsiloxy)-
CID 524935
5alpha-Androstan-17-one, 3alpha-(trimethylsiloxy)-
CID 14151143
5beta-Androstan-17-one, 3alpha-(trimethylsiloxy)-
CID 14151144
3,11-Bis[(trimethylsilyl)oxy]androstan-17-one, (3alpha,5alpha,11beta)-
CID 22211798
3beta-(Trimethylsiloxy)-5beta-androstan-17-one
CID 22211871

Frequently Asked Questions

What is the IUPAC name of 1-[(1aS,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,5,6,7-octahydrocyclopropa[i]inden-1a-yl]ethanone?
The IUPAC name of 1-[(1aS,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,5,6,7-octahydrocyclopropa[i]inden-1a-yl]ethanone (CID 11130649) is 1-[(1aS,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,5,6,7-octahydrocyclopropa[i]inden-1a-yl]ethanone.
What is the SMILES notation for 1-[(1aS,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,5,6,7-octahydrocyclopropa[i]inden-1a-yl]ethanone?
The canonical SMILES for 1-[(1aS,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,5,6,7-octahydrocyclopropa[i]inden-1a-yl]ethanone is CC(=O)[C@]12CC[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@@]31C2.
What is the InChIKey of 1-[(1aS,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,5,6,7-octahydrocyclopropa[i]inden-1a-yl]ethanone?
The InChIKey is VLFCJCQAUPERSP-CWLKWCNXSA-N. The full InChI is InChI=1S/C18H32O2Si/c1-13(19)17-11-9-14-15(8-7-10-18(14,17)12-17)20-21(5,6)16(2,3)4/h14-15H,7-12H2,1-6H3/t14-,15-,17+,18+/m0/s1.
What are the key properties of 1-[(1aS,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,5,6,7-octahydrocyclopropa[i]inden-1a-yl]ethanone?
1-[(1aS,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,5,6,7-octahydrocyclopropa[i]inden-1a-yl]ethanone has a molecular weight of 308.54 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1aS,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,5,6,7-octahydrocyclopropa[i]inden-1a-yl]ethanone is sourced from PubChem (CID 11130649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).