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

C18H30O4Si — CID 139188011

IUPACmethyl (3aS,4R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-3-oxo-2,4,7,7a-tetrahydro-1H-indene-3a-carboxylate
SMILESCOC(=O)[C@@]12C(=O)CC[C@@H]1CC(C)=C[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H30O4Si/c1-12-10-13-8-9-14(19)18(13,16(20)21-5)15(11-12)22-23(6,7)17(2,3)4/h11,13,15H,8-10H2,1-7H3/t13-,15-,18-/m1/s1
InChIKeyAHSNYYHKCJRYTC-DDUZABMNSA-N
MW338.52 g/mol
LogP3.87
Rot. Bonds3

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

methyl (3aS,4R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-3-oxo-2,4,7,7a-tetrahydro-1H-indene-3a-carboxylate (PubChem CID 139188011) has the molecular formula C18H30O4Si and a molecular weight of 338.52 g/mol. Its IUPAC name is methyl (3aS,4R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-3-oxo-2,4,7,7a-tetrahydro-1H-indene-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,4R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-3-oxo-2,4,7,7a-tetrahydro-1H-indene-3a-carboxylate
PubChem CID139188011
Molecular FormulaC18H30O4Si
Molecular Weight338.52 g/mol
Exact Mass338.19
IUPAC Namemethyl (3aS,4R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-3-oxo-2,4,7,7a-tetrahydro-1H-indene-3a-carboxylate
SMILESCOC(=O)[C@@]12C(=O)CC[C@@H]1CC(C)=C[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H30O4Si/c1-12-10-13-8-9-14(19)18(13,16(20)21-5)15(11-12)22-23(6,7)17(2,3)4/h11,13,15H,8-10H2,1-7H3/t13-,15-,18-/m1/s1
InChIKeyAHSNYYHKCJRYTC-DDUZABMNSA-N
XLogP3.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.52
LogP ≤ 53.87
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3aS,4R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-3-oxo-2,4,7,7a-tetrahydro-1H-indene-3a-carboxylate?
The IUPAC name of methyl (3aS,4R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-3-oxo-2,4,7,7a-tetrahydro-1H-indene-3a-carboxylate (CID 139188011) is methyl (3aS,4R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-3-oxo-2,4,7,7a-tetrahydro-1H-indene-3a-carboxylate.
What is the SMILES notation for methyl (3aS,4R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-3-oxo-2,4,7,7a-tetrahydro-1H-indene-3a-carboxylate?
The canonical SMILES for methyl (3aS,4R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-3-oxo-2,4,7,7a-tetrahydro-1H-indene-3a-carboxylate is COC(=O)[C@@]12C(=O)CC[C@@H]1CC(C)=C[C@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (3aS,4R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-3-oxo-2,4,7,7a-tetrahydro-1H-indene-3a-carboxylate?
The InChIKey is AHSNYYHKCJRYTC-DDUZABMNSA-N. The full InChI is InChI=1S/C18H30O4Si/c1-12-10-13-8-9-14(19)18(13,16(20)21-5)15(11-12)22-23(6,7)17(2,3)4/h11,13,15H,8-10H2,1-7H3/t13-,15-,18-/m1/s1.
What are the key properties of methyl (3aS,4R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-3-oxo-2,4,7,7a-tetrahydro-1H-indene-3a-carboxylate?
methyl (3aS,4R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-3-oxo-2,4,7,7a-tetrahydro-1H-indene-3a-carboxylate has a molecular weight of 338.52 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,4R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-3-oxo-2,4,7,7a-tetrahydro-1H-indene-3a-carboxylate is sourced from PubChem (CID 139188011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).