ethyl (4R,4aR,7S,7aS)-7-hydroxy-7-methyl-1-oxo-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

C12H18O5 — CID 10586236

IUPACethyl (4R,4aR,7S,7aS)-7-hydroxy-7-methyl-1-oxo-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
SMILESCCOC(=O)[C@H]1COC(=O)[C@H]2[C@@H]1CC[C@]2(C)O
InChIInChI=1S/C12H18O5/c1-3-16-10(13)8-6-17-11(14)9-7(8)4-5-12(9,2)15/h7-9,15H,3-6H2,1-2H3/t7-,8+,9-,12+/m1/s1
InChIKeyFJESLRIHRJETRJ-SREGZZRCSA-N
MW242.27 g/mol
LogP0.50
Rot. Bonds2

About ethyl (4R,4aR,7S,7aS)-7-hydroxy-7-methyl-1-oxo-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

ethyl (4R,4aR,7S,7aS)-7-hydroxy-7-methyl-1-oxo-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-4-carboxylate (PubChem CID 10586236) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is ethyl (4R,4aR,7S,7aS)-7-hydroxy-7-methyl-1-oxo-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-4-carboxylate.

Molecular Properties

Compound Nameethyl (4R,4aR,7S,7aS)-7-hydroxy-7-methyl-1-oxo-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
PubChem CID10586236
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Nameethyl (4R,4aR,7S,7aS)-7-hydroxy-7-methyl-1-oxo-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
SMILESCCOC(=O)[C@H]1COC(=O)[C@H]2[C@@H]1CC[C@]2(C)O
InChIInChI=1S/C12H18O5/c1-3-16-10(13)8-6-17-11(14)9-7(8)4-5-12(9,2)15/h7-9,15H,3-6H2,1-2H3/t7-,8+,9-,12+/m1/s1
InChIKeyFJESLRIHRJETRJ-SREGZZRCSA-N
XLogP0.50
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (4R,4aR,7S,7aS)-7-hydroxy-7-methyl-1-oxo-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-4-carboxylate with MolForge

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Related Compounds

Jatamanin F
CID 46211039
Scabrol A
CID 71458435
Isopatriscabrol
CID 11019883
Patriscabrol
CID 11074397
(4aR,6R,7S,7aR)-6-hydroxy-7-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one
CID 155548961
Jatamanin G
CID 46211040
(4aR,6S,7R,7aR)-6-hydroxy-7-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one
CID 44566204
methyl (4R,4aS,5R,7S,7aR)-5-hydroxy-7-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-4-carboxylate
CID 118714806
6,7-Dihydroxy-4-(hydroxymethyl)-7-methyl-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-1-one
CID 10560655
(3S,4aR,7S,7aS)-3-ethoxy-7-hydroxy-7-methyl-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-1-one
CID 10584730
(4S,4aS,7S,7aR)-7-hydroxy-4-(hydroxymethyl)-7-methyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one
CID 10631872
Alyxialactone
CID 14194343

Frequently Asked Questions

What is the IUPAC name of ethyl (4R,4aR,7S,7aS)-7-hydroxy-7-methyl-1-oxo-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
The IUPAC name of ethyl (4R,4aR,7S,7aS)-7-hydroxy-7-methyl-1-oxo-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-4-carboxylate (CID 10586236) is ethyl (4R,4aR,7S,7aS)-7-hydroxy-7-methyl-1-oxo-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-4-carboxylate.
What is the SMILES notation for ethyl (4R,4aR,7S,7aS)-7-hydroxy-7-methyl-1-oxo-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
The canonical SMILES for ethyl (4R,4aR,7S,7aS)-7-hydroxy-7-methyl-1-oxo-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-4-carboxylate is CCOC(=O)[C@H]1COC(=O)[C@H]2[C@@H]1CC[C@]2(C)O.
What is the InChIKey of ethyl (4R,4aR,7S,7aS)-7-hydroxy-7-methyl-1-oxo-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
The InChIKey is FJESLRIHRJETRJ-SREGZZRCSA-N. The full InChI is InChI=1S/C12H18O5/c1-3-16-10(13)8-6-17-11(14)9-7(8)4-5-12(9,2)15/h7-9,15H,3-6H2,1-2H3/t7-,8+,9-,12+/m1/s1.
What are the key properties of ethyl (4R,4aR,7S,7aS)-7-hydroxy-7-methyl-1-oxo-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
ethyl (4R,4aR,7S,7aS)-7-hydroxy-7-methyl-1-oxo-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-4-carboxylate has a molecular weight of 242.27 g/mol, XLogP of 0.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,4aR,7S,7aS)-7-hydroxy-7-methyl-1-oxo-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 10586236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).