ethyl (1S,2S,2aR,2bS,6aR,7aS)-1-methyl-1-trimethylsilyloxy-2,2a,2b,3,4,5,6,6a,7,7a-decahydrocyclobuta[a]indene-2-carboxylate

C18H32O3Si — CID 101402680

IUPACethyl (1S,2S,2aR,2bS,6aR,7aS)-1-methyl-1-trimethylsilyloxy-2,2a,2b,3,4,5,6,6a,7,7a-decahydrocyclobuta[a]indene-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2[C@H]3CCCC[C@@H]3C[C@@H]2[C@]1(C)O[Si](C)(C)C
InChIInChI=1S/C18H32O3Si/c1-6-20-17(19)16-15-13-10-8-7-9-12(13)11-14(15)18(16,2)21-22(3,4)5/h12-16H,6-11H2,1-5H3/t12-,13+,14+,15-,16-,18+/m1/s1
InChIKeyITUIWAJZKMOSHX-LNUIKTCUSA-N
MW324.54 g/mol
LogP4.23
Rot. Bonds4

About ethyl (1S,2S,2aR,2bS,6aR,7aS)-1-methyl-1-trimethylsilyloxy-2,2a,2b,3,4,5,6,6a,7,7a-decahydrocyclobuta[a]indene-2-carboxylate

ethyl (1S,2S,2aR,2bS,6aR,7aS)-1-methyl-1-trimethylsilyloxy-2,2a,2b,3,4,5,6,6a,7,7a-decahydrocyclobuta[a]indene-2-carboxylate (PubChem CID 101402680) has the molecular formula C18H32O3Si and a molecular weight of 324.54 g/mol. Its IUPAC name is ethyl (1S,2S,2aR,2bS,6aR,7aS)-1-methyl-1-trimethylsilyloxy-2,2a,2b,3,4,5,6,6a,7,7a-decahydrocyclobuta[a]indene-2-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,2aR,2bS,6aR,7aS)-1-methyl-1-trimethylsilyloxy-2,2a,2b,3,4,5,6,6a,7,7a-decahydrocyclobuta[a]indene-2-carboxylate
PubChem CID101402680
Molecular FormulaC18H32O3Si
Molecular Weight324.54 g/mol
Exact Mass324.21
IUPAC Nameethyl (1S,2S,2aR,2bS,6aR,7aS)-1-methyl-1-trimethylsilyloxy-2,2a,2b,3,4,5,6,6a,7,7a-decahydrocyclobuta[a]indene-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2[C@H]3CCCC[C@@H]3C[C@@H]2[C@]1(C)O[Si](C)(C)C
InChIInChI=1S/C18H32O3Si/c1-6-20-17(19)16-15-13-10-8-7-9-12(13)11-14(15)18(16,2)21-22(3,4)5/h12-16H,6-11H2,1-5H3/t12-,13+,14+,15-,16-,18+/m1/s1
InChIKeyITUIWAJZKMOSHX-LNUIKTCUSA-N
XLogP4.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.54
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (1S,2S,2aR,2bS,6aR,7aS)-1-methyl-1-trimethylsilyloxy-2,2a,2b,3,4,5,6,6a,7,7a-decahydrocyclobuta[a]indene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,2aR,2bS,6aR,7aS)-1-methyl-1-trimethylsilyloxy-2,2a,2b,3,4,5,6,6a,7,7a-decahydrocyclobuta[a]indene-2-carboxylate?
The IUPAC name of ethyl (1S,2S,2aR,2bS,6aR,7aS)-1-methyl-1-trimethylsilyloxy-2,2a,2b,3,4,5,6,6a,7,7a-decahydrocyclobuta[a]indene-2-carboxylate (CID 101402680) is ethyl (1S,2S,2aR,2bS,6aR,7aS)-1-methyl-1-trimethylsilyloxy-2,2a,2b,3,4,5,6,6a,7,7a-decahydrocyclobuta[a]indene-2-carboxylate.
What is the SMILES notation for ethyl (1S,2S,2aR,2bS,6aR,7aS)-1-methyl-1-trimethylsilyloxy-2,2a,2b,3,4,5,6,6a,7,7a-decahydrocyclobuta[a]indene-2-carboxylate?
The canonical SMILES for ethyl (1S,2S,2aR,2bS,6aR,7aS)-1-methyl-1-trimethylsilyloxy-2,2a,2b,3,4,5,6,6a,7,7a-decahydrocyclobuta[a]indene-2-carboxylate is CCOC(=O)[C@H]1[C@@H]2[C@H]3CCCC[C@@H]3C[C@@H]2[C@]1(C)O[Si](C)(C)C.
What is the InChIKey of ethyl (1S,2S,2aR,2bS,6aR,7aS)-1-methyl-1-trimethylsilyloxy-2,2a,2b,3,4,5,6,6a,7,7a-decahydrocyclobuta[a]indene-2-carboxylate?
The InChIKey is ITUIWAJZKMOSHX-LNUIKTCUSA-N. The full InChI is InChI=1S/C18H32O3Si/c1-6-20-17(19)16-15-13-10-8-7-9-12(13)11-14(15)18(16,2)21-22(3,4)5/h12-16H,6-11H2,1-5H3/t12-,13+,14+,15-,16-,18+/m1/s1.
What are the key properties of ethyl (1S,2S,2aR,2bS,6aR,7aS)-1-methyl-1-trimethylsilyloxy-2,2a,2b,3,4,5,6,6a,7,7a-decahydrocyclobuta[a]indene-2-carboxylate?
ethyl (1S,2S,2aR,2bS,6aR,7aS)-1-methyl-1-trimethylsilyloxy-2,2a,2b,3,4,5,6,6a,7,7a-decahydrocyclobuta[a]indene-2-carboxylate has a molecular weight of 324.54 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,2aR,2bS,6aR,7aS)-1-methyl-1-trimethylsilyloxy-2,2a,2b,3,4,5,6,6a,7,7a-decahydrocyclobuta[a]indene-2-carboxylate is sourced from PubChem (CID 101402680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).