methyl (1S,5S,8aS)-1,5,6-trimethyl-5-(3-trimethylsilyloxybut-3-enyl)-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate

C22H38O3Si — CID 134866504

IUPACmethyl (1S,5S,8aS)-1,5,6-trimethyl-5-(3-trimethylsilyloxybut-3-enyl)-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate
SMILESC=C(CC[C@]1(C)C2=CCC[C@](C)(C(=O)OC)[C@H]2CCC1C)O[Si](C)(C)C
InChIInChI=1S/C22H38O3Si/c1-16-11-12-19-18(10-9-14-22(19,4)20(23)24-5)21(16,3)15-13-17(2)25-26(6,7)8/h10,16,19H,2,9,11-15H2,1,3-8H3/t16?,19-,21-,22-/m0/s1
InChIKeyHQKQUOWCNMNQPT-FCICZYMISA-N
MW378.63 g/mol
LogP6.08
Rot. Bonds6

About methyl (1S,5S,8aS)-1,5,6-trimethyl-5-(3-trimethylsilyloxybut-3-enyl)-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate

methyl (1S,5S,8aS)-1,5,6-trimethyl-5-(3-trimethylsilyloxybut-3-enyl)-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate (PubChem CID 134866504) has the molecular formula C22H38O3Si and a molecular weight of 378.63 g/mol. Its IUPAC name is methyl (1S,5S,8aS)-1,5,6-trimethyl-5-(3-trimethylsilyloxybut-3-enyl)-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5S,8aS)-1,5,6-trimethyl-5-(3-trimethylsilyloxybut-3-enyl)-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate
PubChem CID134866504
Molecular FormulaC22H38O3Si
Molecular Weight378.63 g/mol
Exact Mass378.26
IUPAC Namemethyl (1S,5S,8aS)-1,5,6-trimethyl-5-(3-trimethylsilyloxybut-3-enyl)-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate
SMILESC=C(CC[C@]1(C)C2=CCC[C@](C)(C(=O)OC)[C@H]2CCC1C)O[Si](C)(C)C
InChIInChI=1S/C22H38O3Si/c1-16-11-12-19-18(10-9-14-22(19,4)20(23)24-5)21(16,3)15-13-17(2)25-26(6,7)8/h10,16,19H,2,9,11-15H2,1,3-8H3/t16?,19-,21-,22-/m0/s1
InChIKeyHQKQUOWCNMNQPT-FCICZYMISA-N
XLogP6.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.63
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1S,5S,8aS)-1,5,6-trimethyl-5-(3-trimethylsilyloxybut-3-enyl)-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,5S,8aS)-1,5,6-trimethyl-5-(3-trimethylsilyloxybut-3-enyl)-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate?
The IUPAC name of methyl (1S,5S,8aS)-1,5,6-trimethyl-5-(3-trimethylsilyloxybut-3-enyl)-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate (CID 134866504) is methyl (1S,5S,8aS)-1,5,6-trimethyl-5-(3-trimethylsilyloxybut-3-enyl)-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate.
What is the SMILES notation for methyl (1S,5S,8aS)-1,5,6-trimethyl-5-(3-trimethylsilyloxybut-3-enyl)-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate?
The canonical SMILES for methyl (1S,5S,8aS)-1,5,6-trimethyl-5-(3-trimethylsilyloxybut-3-enyl)-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate is C=C(CC[C@]1(C)C2=CCC[C@](C)(C(=O)OC)[C@H]2CCC1C)O[Si](C)(C)C.
What is the InChIKey of methyl (1S,5S,8aS)-1,5,6-trimethyl-5-(3-trimethylsilyloxybut-3-enyl)-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate?
The InChIKey is HQKQUOWCNMNQPT-FCICZYMISA-N. The full InChI is InChI=1S/C22H38O3Si/c1-16-11-12-19-18(10-9-14-22(19,4)20(23)24-5)21(16,3)15-13-17(2)25-26(6,7)8/h10,16,19H,2,9,11-15H2,1,3-8H3/t16?,19-,21-,22-/m0/s1.
What are the key properties of methyl (1S,5S,8aS)-1,5,6-trimethyl-5-(3-trimethylsilyloxybut-3-enyl)-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate?
methyl (1S,5S,8aS)-1,5,6-trimethyl-5-(3-trimethylsilyloxybut-3-enyl)-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate has a molecular weight of 378.63 g/mol, XLogP of 6.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5S,8aS)-1,5,6-trimethyl-5-(3-trimethylsilyloxybut-3-enyl)-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate is sourced from PubChem (CID 134866504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).