methyl (1R,2aS,8bR)-2a-trimethylsilyloxy-2,3,4,8b-tetrahydro-1H-cyclobuta[a]naphthalene-1-carboxylate

C17H24O3Si — CID 10267052

IUPACmethyl (1R,2aS,8bR)-2a-trimethylsilyloxy-2,3,4,8b-tetrahydro-1H-cyclobuta[a]naphthalene-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@]2(O[Si](C)(C)C)CCc3ccccc3[C@@H]12
InChIInChI=1S/C17H24O3Si/c1-19-16(18)14-11-17(20-21(2,3)4)10-9-12-7-5-6-8-13(12)15(14)17/h5-8,14-15H,9-11H2,1-4H3/t14-,15+,17+/m1/s1
InChIKeyCCDMSVIQOIXGCU-VYDXJSESSA-N
MW304.46 g/mol
LogP3.50
Rot. Bonds3

About methyl (1R,2aS,8bR)-2a-trimethylsilyloxy-2,3,4,8b-tetrahydro-1H-cyclobuta[a]naphthalene-1-carboxylate

methyl (1R,2aS,8bR)-2a-trimethylsilyloxy-2,3,4,8b-tetrahydro-1H-cyclobuta[a]naphthalene-1-carboxylate (PubChem CID 10267052) has the molecular formula C17H24O3Si and a molecular weight of 304.46 g/mol. Its IUPAC name is methyl (1R,2aS,8bR)-2a-trimethylsilyloxy-2,3,4,8b-tetrahydro-1H-cyclobuta[a]naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2aS,8bR)-2a-trimethylsilyloxy-2,3,4,8b-tetrahydro-1H-cyclobuta[a]naphthalene-1-carboxylate
PubChem CID10267052
Molecular FormulaC17H24O3Si
Molecular Weight304.46 g/mol
Exact Mass304.15
IUPAC Namemethyl (1R,2aS,8bR)-2a-trimethylsilyloxy-2,3,4,8b-tetrahydro-1H-cyclobuta[a]naphthalene-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@]2(O[Si](C)(C)C)CCc3ccccc3[C@@H]12
InChIInChI=1S/C17H24O3Si/c1-19-16(18)14-11-17(20-21(2,3)4)10-9-12-7-5-6-8-13(12)15(14)17/h5-8,14-15H,9-11H2,1-4H3/t14-,15+,17+/m1/s1
InChIKeyCCDMSVIQOIXGCU-VYDXJSESSA-N
XLogP3.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl (1R,2aS,8bR)-2a-trimethylsilyloxy-2,3,4,8b-tetrahydro-1H-cyclobuta[a]naphthalene-1-carboxylate?
The IUPAC name of methyl (1R,2aS,8bR)-2a-trimethylsilyloxy-2,3,4,8b-tetrahydro-1H-cyclobuta[a]naphthalene-1-carboxylate (CID 10267052) is methyl (1R,2aS,8bR)-2a-trimethylsilyloxy-2,3,4,8b-tetrahydro-1H-cyclobuta[a]naphthalene-1-carboxylate.
What is the SMILES notation for methyl (1R,2aS,8bR)-2a-trimethylsilyloxy-2,3,4,8b-tetrahydro-1H-cyclobuta[a]naphthalene-1-carboxylate?
The canonical SMILES for methyl (1R,2aS,8bR)-2a-trimethylsilyloxy-2,3,4,8b-tetrahydro-1H-cyclobuta[a]naphthalene-1-carboxylate is COC(=O)[C@@H]1C[C@@]2(O[Si](C)(C)C)CCc3ccccc3[C@@H]12.
What is the InChIKey of methyl (1R,2aS,8bR)-2a-trimethylsilyloxy-2,3,4,8b-tetrahydro-1H-cyclobuta[a]naphthalene-1-carboxylate?
The InChIKey is CCDMSVIQOIXGCU-VYDXJSESSA-N. The full InChI is InChI=1S/C17H24O3Si/c1-19-16(18)14-11-17(20-21(2,3)4)10-9-12-7-5-6-8-13(12)15(14)17/h5-8,14-15H,9-11H2,1-4H3/t14-,15+,17+/m1/s1.
What are the key properties of methyl (1R,2aS,8bR)-2a-trimethylsilyloxy-2,3,4,8b-tetrahydro-1H-cyclobuta[a]naphthalene-1-carboxylate?
methyl (1R,2aS,8bR)-2a-trimethylsilyloxy-2,3,4,8b-tetrahydro-1H-cyclobuta[a]naphthalene-1-carboxylate has a molecular weight of 304.46 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2aS,8bR)-2a-trimethylsilyloxy-2,3,4,8b-tetrahydro-1H-cyclobuta[a]naphthalene-1-carboxylate is sourced from PubChem (CID 10267052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).