methyl (1S,4aS,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7-formyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

C17H26O5Si — CID 148550019

IUPACmethyl (1S,4aS,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7-formyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=CO[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2C(C=O)=CC[C@H]12
InChIInChI=1S/C17H26O5Si/c1-17(2,3)23(5,6)22-16-14-11(9-18)7-8-12(14)13(10-21-16)15(19)20-4/h7,9-10,12,14,16H,8H2,1-6H3/t12-,14-,16+/m1/s1
InChIKeyWZEDRFLQWADUPC-XPKDYRNWSA-N
MW338.48 g/mol
LogP3.18
Rot. Bonds4

About methyl (1S,4aS,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7-formyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

methyl (1S,4aS,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7-formyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (PubChem CID 148550019) has the molecular formula C17H26O5Si and a molecular weight of 338.48 g/mol. Its IUPAC name is methyl (1S,4aS,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7-formyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4aS,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7-formyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
PubChem CID148550019
Molecular FormulaC17H26O5Si
Molecular Weight338.48 g/mol
Exact Mass338.15
IUPAC Namemethyl (1S,4aS,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7-formyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=CO[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2C(C=O)=CC[C@H]12
InChIInChI=1S/C17H26O5Si/c1-17(2,3)23(5,6)22-16-14-11(9-18)7-8-12(14)13(10-21-16)15(19)20-4/h7,9-10,12,14,16H,8H2,1-6H3/t12-,14-,16+/m1/s1
InChIKeyWZEDRFLQWADUPC-XPKDYRNWSA-N
XLogP3.18
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,4aS,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7-formyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The IUPAC name of methyl (1S,4aS,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7-formyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (CID 148550019) is methyl (1S,4aS,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7-formyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.
What is the SMILES notation for methyl (1S,4aS,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7-formyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The canonical SMILES for methyl (1S,4aS,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7-formyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is COC(=O)C1=CO[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2C(C=O)=CC[C@H]12.
What is the InChIKey of methyl (1S,4aS,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7-formyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The InChIKey is WZEDRFLQWADUPC-XPKDYRNWSA-N. The full InChI is InChI=1S/C17H26O5Si/c1-17(2,3)23(5,6)22-16-14-11(9-18)7-8-12(14)13(10-21-16)15(19)20-4/h7,9-10,12,14,16H,8H2,1-6H3/t12-,14-,16+/m1/s1.
What are the key properties of methyl (1S,4aS,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7-formyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
methyl (1S,4aS,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7-formyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate has a molecular weight of 338.48 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4aS,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7-formyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 148550019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).