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

C20H34O6Si — CID 24939032

IUPACmethyl (4S,6R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxy)-7a-methyl-2-oxo-4,5,6,7-tetrahydro-1H-indene-4-carboxylate
SMILESCOCO[C@@H]1C[C@H](C(=O)OC)C2=CC(=O)C[C@]2(C)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H34O6Si/c1-19(2,3)27(7,8)26-17-16(25-12-23-5)10-14(18(22)24-6)15-9-13(21)11-20(15,17)4/h9,14,16-17H,10-12H2,1-8H3/t14-,16+,17-,20-/m0/s1
InChIKeyATEXDDUMJZJYPE-FORWCCJISA-N
MW398.57 g/mol
LogP3.46
Rot. Bonds6

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

methyl (4S,6R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxy)-7a-methyl-2-oxo-4,5,6,7-tetrahydro-1H-indene-4-carboxylate (PubChem CID 24939032) has the molecular formula C20H34O6Si and a molecular weight of 398.57 g/mol. Its IUPAC name is methyl (4S,6R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxy)-7a-methyl-2-oxo-4,5,6,7-tetrahydro-1H-indene-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S,6R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxy)-7a-methyl-2-oxo-4,5,6,7-tetrahydro-1H-indene-4-carboxylate
PubChem CID24939032
Molecular FormulaC20H34O6Si
Molecular Weight398.57 g/mol
Exact Mass398.21
IUPAC Namemethyl (4S,6R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxy)-7a-methyl-2-oxo-4,5,6,7-tetrahydro-1H-indene-4-carboxylate
SMILESCOCO[C@@H]1C[C@H](C(=O)OC)C2=CC(=O)C[C@]2(C)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H34O6Si/c1-19(2,3)27(7,8)26-17-16(25-12-23-5)10-14(18(22)24-6)15-9-13(21)11-20(15,17)4/h9,14,16-17H,10-12H2,1-8H3/t14-,16+,17-,20-/m0/s1
InChIKeyATEXDDUMJZJYPE-FORWCCJISA-N
XLogP3.46
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.57
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of methyl (4S,6R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxy)-7a-methyl-2-oxo-4,5,6,7-tetrahydro-1H-indene-4-carboxylate?
The IUPAC name of methyl (4S,6R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxy)-7a-methyl-2-oxo-4,5,6,7-tetrahydro-1H-indene-4-carboxylate (CID 24939032) is methyl (4S,6R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxy)-7a-methyl-2-oxo-4,5,6,7-tetrahydro-1H-indene-4-carboxylate.
What is the SMILES notation for methyl (4S,6R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxy)-7a-methyl-2-oxo-4,5,6,7-tetrahydro-1H-indene-4-carboxylate?
The canonical SMILES for methyl (4S,6R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxy)-7a-methyl-2-oxo-4,5,6,7-tetrahydro-1H-indene-4-carboxylate is COCO[C@@H]1C[C@H](C(=O)OC)C2=CC(=O)C[C@]2(C)[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (4S,6R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxy)-7a-methyl-2-oxo-4,5,6,7-tetrahydro-1H-indene-4-carboxylate?
The InChIKey is ATEXDDUMJZJYPE-FORWCCJISA-N. The full InChI is InChI=1S/C20H34O6Si/c1-19(2,3)27(7,8)26-17-16(25-12-23-5)10-14(18(22)24-6)15-9-13(21)11-20(15,17)4/h9,14,16-17H,10-12H2,1-8H3/t14-,16+,17-,20-/m0/s1.
What are the key properties of methyl (4S,6R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxy)-7a-methyl-2-oxo-4,5,6,7-tetrahydro-1H-indene-4-carboxylate?
methyl (4S,6R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxy)-7a-methyl-2-oxo-4,5,6,7-tetrahydro-1H-indene-4-carboxylate has a molecular weight of 398.57 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,6R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxy)-7a-methyl-2-oxo-4,5,6,7-tetrahydro-1H-indene-4-carboxylate is sourced from PubChem (CID 24939032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).