tert-butyl (2S,4aR,5R,7aS)-2-methoxy-7a-methyl-6-oxo-2,3,4,4a,5,7-hexahydrocyclopenta[b]pyran-5-carboxylate

C15H24O5 — CID 50901889

IUPACtert-butyl (2S,4aR,5R,7aS)-2-methoxy-7a-methyl-6-oxo-2,3,4,4a,5,7-hexahydrocyclopenta[b]pyran-5-carboxylate
SMILESCO[C@@H]1CC[C@@H]2[C@@H](C(=O)OC(C)(C)C)C(=O)C[C@]2(C)O1
InChIInChI=1S/C15H24O5/c1-14(2,3)20-13(17)12-9-6-7-11(18-5)19-15(9,4)8-10(12)16/h9,11-12H,6-8H2,1-5H3/t9-,11+,12-,15+/m1/s1
InChIKeyZDAVAQVFBLHTQR-FQMFCJFBSA-N
MW284.35 g/mol
LogP2.07
Rot. Bonds2

About tert-butyl (2S,4aR,5R,7aS)-2-methoxy-7a-methyl-6-oxo-2,3,4,4a,5,7-hexahydrocyclopenta[b]pyran-5-carboxylate

tert-butyl (2S,4aR,5R,7aS)-2-methoxy-7a-methyl-6-oxo-2,3,4,4a,5,7-hexahydrocyclopenta[b]pyran-5-carboxylate (PubChem CID 50901889) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is tert-butyl (2S,4aR,5R,7aS)-2-methoxy-7a-methyl-6-oxo-2,3,4,4a,5,7-hexahydrocyclopenta[b]pyran-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4aR,5R,7aS)-2-methoxy-7a-methyl-6-oxo-2,3,4,4a,5,7-hexahydrocyclopenta[b]pyran-5-carboxylate
PubChem CID50901889
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Nametert-butyl (2S,4aR,5R,7aS)-2-methoxy-7a-methyl-6-oxo-2,3,4,4a,5,7-hexahydrocyclopenta[b]pyran-5-carboxylate
SMILESCO[C@@H]1CC[C@@H]2[C@@H](C(=O)OC(C)(C)C)C(=O)C[C@]2(C)O1
InChIInChI=1S/C15H24O5/c1-14(2,3)20-13(17)12-9-6-7-11(18-5)19-15(9,4)8-10(12)16/h9,11-12H,6-8H2,1-5H3/t9-,11+,12-,15+/m1/s1
InChIKeyZDAVAQVFBLHTQR-FQMFCJFBSA-N
XLogP2.07
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4aR,5R,7aS)-2-methoxy-7a-methyl-6-oxo-2,3,4,4a,5,7-hexahydrocyclopenta[b]pyran-5-carboxylate?
The IUPAC name of tert-butyl (2S,4aR,5R,7aS)-2-methoxy-7a-methyl-6-oxo-2,3,4,4a,5,7-hexahydrocyclopenta[b]pyran-5-carboxylate (CID 50901889) is tert-butyl (2S,4aR,5R,7aS)-2-methoxy-7a-methyl-6-oxo-2,3,4,4a,5,7-hexahydrocyclopenta[b]pyran-5-carboxylate.
What is the SMILES notation for tert-butyl (2S,4aR,5R,7aS)-2-methoxy-7a-methyl-6-oxo-2,3,4,4a,5,7-hexahydrocyclopenta[b]pyran-5-carboxylate?
The canonical SMILES for tert-butyl (2S,4aR,5R,7aS)-2-methoxy-7a-methyl-6-oxo-2,3,4,4a,5,7-hexahydrocyclopenta[b]pyran-5-carboxylate is CO[C@@H]1CC[C@@H]2[C@@H](C(=O)OC(C)(C)C)C(=O)C[C@]2(C)O1.
What is the InChIKey of tert-butyl (2S,4aR,5R,7aS)-2-methoxy-7a-methyl-6-oxo-2,3,4,4a,5,7-hexahydrocyclopenta[b]pyran-5-carboxylate?
The InChIKey is ZDAVAQVFBLHTQR-FQMFCJFBSA-N. The full InChI is InChI=1S/C15H24O5/c1-14(2,3)20-13(17)12-9-6-7-11(18-5)19-15(9,4)8-10(12)16/h9,11-12H,6-8H2,1-5H3/t9-,11+,12-,15+/m1/s1.
What are the key properties of tert-butyl (2S,4aR,5R,7aS)-2-methoxy-7a-methyl-6-oxo-2,3,4,4a,5,7-hexahydrocyclopenta[b]pyran-5-carboxylate?
tert-butyl (2S,4aR,5R,7aS)-2-methoxy-7a-methyl-6-oxo-2,3,4,4a,5,7-hexahydrocyclopenta[b]pyran-5-carboxylate has a molecular weight of 284.35 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4aR,5R,7aS)-2-methoxy-7a-methyl-6-oxo-2,3,4,4a,5,7-hexahydrocyclopenta[b]pyran-5-carboxylate is sourced from PubChem (CID 50901889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).