(6Z,8aR,11aR)-1,4,5,8,8a,10,11,11a-octahydrocyclopenta[d]oxecine-2,9-dione

C12H16O3 — CID 6443097

IUPAC(6Z,8aR,11aR)-1,4,5,8,8a,10,11,11a-octahydrocyclopenta[d]oxecine-2,9-dione
SMILESO=C1C[C@H]2CCC(=O)[C@@H]2C/C=C\CCO1
InChIInChI=1S/C12H16O3/c13-11-6-5-9-8-12(14)15-7-3-1-2-4-10(9)11/h1-2,9-10H,3-8H2/b2-1-/t9-,10-/m1/s1
InChIKeyDINQMNROFIPFOH-BSANDHCLSA-N
MW208.26 g/mol
LogP1.87
Rot. Bonds

About (6Z,8aR,11aR)-1,4,5,8,8a,10,11,11a-octahydrocyclopenta[d]oxecine-2,9-dione

(6Z,8aR,11aR)-1,4,5,8,8a,10,11,11a-octahydrocyclopenta[d]oxecine-2,9-dione (PubChem CID 6443097) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (6Z,8aR,11aR)-1,4,5,8,8a,10,11,11a-octahydrocyclopenta[d]oxecine-2,9-dione.

Molecular Properties

Compound Name(6Z,8aR,11aR)-1,4,5,8,8a,10,11,11a-octahydrocyclopenta[d]oxecine-2,9-dione
PubChem CID6443097
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(6Z,8aR,11aR)-1,4,5,8,8a,10,11,11a-octahydrocyclopenta[d]oxecine-2,9-dione
SMILESO=C1C[C@H]2CCC(=O)[C@@H]2C/C=C\CCO1
InChIInChI=1S/C12H16O3/c13-11-6-5-9-8-12(14)15-7-3-1-2-4-10(9)11/h1-2,9-10H,3-8H2/b2-1-/t9-,10-/m1/s1
InChIKeyDINQMNROFIPFOH-BSANDHCLSA-N
XLogP1.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6Z,8aR,11aR)-1,4,5,8,8a,10,11,11a-octahydrocyclopenta[d]oxecine-2,9-dione?
The IUPAC name of (6Z,8aR,11aR)-1,4,5,8,8a,10,11,11a-octahydrocyclopenta[d]oxecine-2,9-dione (CID 6443097) is (6Z,8aR,11aR)-1,4,5,8,8a,10,11,11a-octahydrocyclopenta[d]oxecine-2,9-dione.
What is the SMILES notation for (6Z,8aR,11aR)-1,4,5,8,8a,10,11,11a-octahydrocyclopenta[d]oxecine-2,9-dione?
The canonical SMILES for (6Z,8aR,11aR)-1,4,5,8,8a,10,11,11a-octahydrocyclopenta[d]oxecine-2,9-dione is O=C1C[C@H]2CCC(=O)[C@@H]2C/C=C\CCO1.
What is the InChIKey of (6Z,8aR,11aR)-1,4,5,8,8a,10,11,11a-octahydrocyclopenta[d]oxecine-2,9-dione?
The InChIKey is DINQMNROFIPFOH-BSANDHCLSA-N. The full InChI is InChI=1S/C12H16O3/c13-11-6-5-9-8-12(14)15-7-3-1-2-4-10(9)11/h1-2,9-10H,3-8H2/b2-1-/t9-,10-/m1/s1.
What are the key properties of (6Z,8aR,11aR)-1,4,5,8,8a,10,11,11a-octahydrocyclopenta[d]oxecine-2,9-dione?
(6Z,8aR,11aR)-1,4,5,8,8a,10,11,11a-octahydrocyclopenta[d]oxecine-2,9-dione has a molecular weight of 208.26 g/mol, XLogP of 1.87, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z,8aR,11aR)-1,4,5,8,8a,10,11,11a-octahydrocyclopenta[d]oxecine-2,9-dione is sourced from PubChem (CID 6443097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).