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

C18H30O4Si — CID 58379359

IUPACmethyl (1S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylate
SMILESCOC(=O)C1=C2CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C)CCC1=O
InChIInChI=1S/C18H30O4Si/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/h14H,8-11H2,1-7H3/t14-,18-/m0/s1
InChIKeyHYWZBKMFJJZSJQ-KSSFIOAISA-N
MW338.52 g/mol
LogP4.01
Rot. Bonds3

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

methyl (1S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylate (PubChem CID 58379359) has the molecular formula C18H30O4Si and a molecular weight of 338.52 g/mol. Its IUPAC name is methyl (1S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylate.

Molecular Properties

Compound Namemethyl (1S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylate
PubChem CID58379359
Molecular FormulaC18H30O4Si
Molecular Weight338.52 g/mol
Exact Mass338.19
IUPAC Namemethyl (1S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylate
SMILESCOC(=O)C1=C2CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C)CCC1=O
InChIInChI=1S/C18H30O4Si/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/h14H,8-11H2,1-7H3/t14-,18-/m0/s1
InChIKeyHYWZBKMFJJZSJQ-KSSFIOAISA-N
XLogP4.01
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 ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (1S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylate?
The IUPAC name of methyl (1S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylate (CID 58379359) is methyl (1S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylate.
What is the SMILES notation for methyl (1S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylate?
The canonical SMILES for methyl (1S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylate is COC(=O)C1=C2CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C)CCC1=O.
What is the InChIKey of methyl (1S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylate?
The InChIKey is HYWZBKMFJJZSJQ-KSSFIOAISA-N. The full InChI is InChI=1S/C18H30O4Si/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/h14H,8-11H2,1-7H3/t14-,18-/m0/s1.
What are the key properties of methyl (1S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylate?
methyl (1S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylate has a molecular weight of 338.52 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylate is sourced from PubChem (CID 58379359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).