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

C18H30O4Si — CID 140671895

IUPACmethyl (7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylate
SMILESCOC(=O)C1=C2CCC(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-IBYPIGCZSA-N
MW338.52 g/mol
LogP4.01
Rot. Bonds3

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

methyl (7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylate (PubChem CID 140671895) has the molecular formula C18H30O4Si and a molecular weight of 338.52 g/mol. Its IUPAC name is methyl (7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylate.

Molecular Properties

Compound Namemethyl (7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylate
PubChem CID140671895
Molecular FormulaC18H30O4Si
Molecular Weight338.52 g/mol
Exact Mass338.19
IUPAC Namemethyl (7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylate
SMILESCOC(=O)C1=C2CCC(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-IBYPIGCZSA-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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (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 (7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylate (CID 140671895) is methyl (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 (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 (7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylate is COC(=O)C1=C2CCC(O[Si](C)(C)C(C)(C)C)[C@@]2(C)CCC1=O.
What is the InChIKey of methyl (7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylate?
The InChIKey is HYWZBKMFJJZSJQ-IBYPIGCZSA-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 (7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylate?
methyl (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 (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 140671895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).