methyl (1S,2R,5R)-7-[tert-butyl(dimethyl)silyl]oxy-2-propan-2-ylbicyclo[3.2.1]octa-3,6-diene-6-carboxylate

C19H32O3Si — CID 13347956

IUPACmethyl (1S,2R,5R)-7-[tert-butyl(dimethyl)silyl]oxy-2-propan-2-ylbicyclo[3.2.1]octa-3,6-diene-6-carboxylate
SMILESCOC(=O)C1=C(O[Si](C)(C)C(C)(C)C)[C@H]2C[C@@H]1C=C[C@H]2C(C)C
InChIInChI=1S/C19H32O3Si/c1-12(2)14-10-9-13-11-15(14)17(16(13)18(20)21-6)22-23(7,8)19(3,4)5/h9-10,12-15H,11H2,1-8H3/t13-,14-,15-/m0/s1
InChIKeyMHSLZSXCLOSXHL-KKUMJFAQSA-N
MW336.55 g/mol
LogP4.91
Rot. Bonds4

About methyl (1S,2R,5R)-7-[tert-butyl(dimethyl)silyl]oxy-2-propan-2-ylbicyclo[3.2.1]octa-3,6-diene-6-carboxylate

methyl (1S,2R,5R)-7-[tert-butyl(dimethyl)silyl]oxy-2-propan-2-ylbicyclo[3.2.1]octa-3,6-diene-6-carboxylate (PubChem CID 13347956) has the molecular formula C19H32O3Si and a molecular weight of 336.55 g/mol. Its IUPAC name is methyl (1S,2R,5R)-7-[tert-butyl(dimethyl)silyl]oxy-2-propan-2-ylbicyclo[3.2.1]octa-3,6-diene-6-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,5R)-7-[tert-butyl(dimethyl)silyl]oxy-2-propan-2-ylbicyclo[3.2.1]octa-3,6-diene-6-carboxylate
PubChem CID13347956
Molecular FormulaC19H32O3Si
Molecular Weight336.55 g/mol
Exact Mass336.21
IUPAC Namemethyl (1S,2R,5R)-7-[tert-butyl(dimethyl)silyl]oxy-2-propan-2-ylbicyclo[3.2.1]octa-3,6-diene-6-carboxylate
SMILESCOC(=O)C1=C(O[Si](C)(C)C(C)(C)C)[C@H]2C[C@@H]1C=C[C@H]2C(C)C
InChIInChI=1S/C19H32O3Si/c1-12(2)14-10-9-13-11-15(14)17(16(13)18(20)21-6)22-23(7,8)19(3,4)5/h9-10,12-15H,11H2,1-8H3/t13-,14-,15-/m0/s1
InChIKeyMHSLZSXCLOSXHL-KKUMJFAQSA-N
XLogP4.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.55
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 (1S,2R,5R)-7-[tert-butyl(dimethyl)silyl]oxy-2-propan-2-ylbicyclo[3.2.1]octa-3,6-diene-6-carboxylate?
The IUPAC name of methyl (1S,2R,5R)-7-[tert-butyl(dimethyl)silyl]oxy-2-propan-2-ylbicyclo[3.2.1]octa-3,6-diene-6-carboxylate (CID 13347956) is methyl (1S,2R,5R)-7-[tert-butyl(dimethyl)silyl]oxy-2-propan-2-ylbicyclo[3.2.1]octa-3,6-diene-6-carboxylate.
What is the SMILES notation for methyl (1S,2R,5R)-7-[tert-butyl(dimethyl)silyl]oxy-2-propan-2-ylbicyclo[3.2.1]octa-3,6-diene-6-carboxylate?
The canonical SMILES for methyl (1S,2R,5R)-7-[tert-butyl(dimethyl)silyl]oxy-2-propan-2-ylbicyclo[3.2.1]octa-3,6-diene-6-carboxylate is COC(=O)C1=C(O[Si](C)(C)C(C)(C)C)[C@H]2C[C@@H]1C=C[C@H]2C(C)C.
What is the InChIKey of methyl (1S,2R,5R)-7-[tert-butyl(dimethyl)silyl]oxy-2-propan-2-ylbicyclo[3.2.1]octa-3,6-diene-6-carboxylate?
The InChIKey is MHSLZSXCLOSXHL-KKUMJFAQSA-N. The full InChI is InChI=1S/C19H32O3Si/c1-12(2)14-10-9-13-11-15(14)17(16(13)18(20)21-6)22-23(7,8)19(3,4)5/h9-10,12-15H,11H2,1-8H3/t13-,14-,15-/m0/s1.
What are the key properties of methyl (1S,2R,5R)-7-[tert-butyl(dimethyl)silyl]oxy-2-propan-2-ylbicyclo[3.2.1]octa-3,6-diene-6-carboxylate?
methyl (1S,2R,5R)-7-[tert-butyl(dimethyl)silyl]oxy-2-propan-2-ylbicyclo[3.2.1]octa-3,6-diene-6-carboxylate has a molecular weight of 336.55 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,5R)-7-[tert-butyl(dimethyl)silyl]oxy-2-propan-2-ylbicyclo[3.2.1]octa-3,6-diene-6-carboxylate is sourced from PubChem (CID 13347956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).