methyl (3aS,4S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-indene-4-carboxylate

C18H32O4Si — CID 140671894

IUPACmethyl (3aS,4S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-indene-4-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)CC[C@]2(C)C(O[Si](C)(C)C(C)(C)C)CC[C@@H]12
InChIInChI=1S/C18H32O4Si/c1-17(2,3)23(6,7)22-14-9-8-12-15(16(20)21-5)13(19)10-11-18(12,14)4/h12,14-15H,8-11H2,1-7H3/t12-,14?,15-,18-/m0/s1
InChIKeyBAJFSRICEXDZCG-UJILACHPSA-N
MW340.54 g/mol
LogP3.95
Rot. Bonds3

About methyl (3aS,4S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-indene-4-carboxylate

methyl (3aS,4S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-indene-4-carboxylate (PubChem CID 140671894) has the molecular formula C18H32O4Si and a molecular weight of 340.54 g/mol. Its IUPAC name is methyl (3aS,4S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-indene-4-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,4S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-indene-4-carboxylate
PubChem CID140671894
Molecular FormulaC18H32O4Si
Molecular Weight340.54 g/mol
Exact Mass340.21
IUPAC Namemethyl (3aS,4S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-indene-4-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)CC[C@]2(C)C(O[Si](C)(C)C(C)(C)C)CC[C@@H]12
InChIInChI=1S/C18H32O4Si/c1-17(2,3)23(6,7)22-14-9-8-12-15(16(20)21-5)13(19)10-11-18(12,14)4/h12,14-15H,8-11H2,1-7H3/t12-,14?,15-,18-/m0/s1
InChIKeyBAJFSRICEXDZCG-UJILACHPSA-N
XLogP3.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.54
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze methyl (3aS,4S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-indene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3aS,4S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-indene-4-carboxylate?
The IUPAC name of methyl (3aS,4S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-indene-4-carboxylate (CID 140671894) is methyl (3aS,4S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-indene-4-carboxylate.
What is the SMILES notation for methyl (3aS,4S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-indene-4-carboxylate?
The canonical SMILES for methyl (3aS,4S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-indene-4-carboxylate is COC(=O)[C@@H]1C(=O)CC[C@]2(C)C(O[Si](C)(C)C(C)(C)C)CC[C@@H]12.
What is the InChIKey of methyl (3aS,4S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-indene-4-carboxylate?
The InChIKey is BAJFSRICEXDZCG-UJILACHPSA-N. The full InChI is InChI=1S/C18H32O4Si/c1-17(2,3)23(6,7)22-14-9-8-12-15(16(20)21-5)13(19)10-11-18(12,14)4/h12,14-15H,8-11H2,1-7H3/t12-,14?,15-,18-/m0/s1.
What are the key properties of methyl (3aS,4S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-indene-4-carboxylate?
methyl (3aS,4S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-indene-4-carboxylate has a molecular weight of 340.54 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,4S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-indene-4-carboxylate is sourced from PubChem (CID 140671894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).