(5-methyl-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1-yl)methyl propanoate

C12H18O4 — CID 123813805

IUPAC(5-methyl-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1-yl)methyl propanoate
SMILESCCC(=O)OCC1OC(=O)C2CC(C)CC12
InChIInChI=1S/C12H18O4/c1-3-11(13)15-6-10-8-4-7(2)5-9(8)12(14)16-10/h7-10H,3-6H2,1-2H3
InChIKeyRXNQGRPDKYNKBW-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.53
Rot. Bonds3

About (5-methyl-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1-yl)methyl propanoate

(5-methyl-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1-yl)methyl propanoate (PubChem CID 123813805) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (5-methyl-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1-yl)methyl propanoate.

Molecular Properties

Compound Name(5-methyl-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1-yl)methyl propanoate
PubChem CID123813805
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(5-methyl-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1-yl)methyl propanoate
SMILESCCC(=O)OCC1OC(=O)C2CC(C)CC12
InChIInChI=1S/C12H18O4/c1-3-11(13)15-6-10-8-4-7(2)5-9(8)12(14)16-10/h7-10H,3-6H2,1-2H3
InChIKeyRXNQGRPDKYNKBW-UHFFFAOYSA-N
XLogP1.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1-yl)methyl propanoate?
The IUPAC name of (5-methyl-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1-yl)methyl propanoate (CID 123813805) is (5-methyl-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1-yl)methyl propanoate.
What is the SMILES notation for (5-methyl-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1-yl)methyl propanoate?
The canonical SMILES for (5-methyl-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1-yl)methyl propanoate is CCC(=O)OCC1OC(=O)C2CC(C)CC12.
What is the InChIKey of (5-methyl-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1-yl)methyl propanoate?
The InChIKey is RXNQGRPDKYNKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-3-11(13)15-6-10-8-4-7(2)5-9(8)12(14)16-10/h7-10H,3-6H2,1-2H3.
What are the key properties of (5-methyl-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1-yl)methyl propanoate?
(5-methyl-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1-yl)methyl propanoate has a molecular weight of 226.27 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1-yl)methyl propanoate is sourced from PubChem (CID 123813805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).