(5E,7aR,10aR)-4-methyl-4,7,7a,9,10,10a-hexahydro-1H-cyclopenta[d]oxonine-2,8-dione

C12H16O3 — CID 100957870

IUPAC(5E,7aR,10aR)-4-methyl-4,7,7a,9,10,10a-hexahydro-1H-cyclopenta[d]oxonine-2,8-dione
SMILESCC1/C=C/C[C@H]2C(=O)CC[C@@H]2CC(=O)O1
InChIInChI=1S/C12H16O3/c1-8-3-2-4-10-9(5-6-11(10)13)7-12(14)15-8/h2-3,8-10H,4-7H2,1H3/b3-2+/t8?,9-,10-/m1/s1
InChIKeyMBDHQHOOAYMHMA-KDSGSHRDSA-N
MW208.26 g/mol
LogP1.86
Rot. Bonds

About (5E,7aR,10aR)-4-methyl-4,7,7a,9,10,10a-hexahydro-1H-cyclopenta[d]oxonine-2,8-dione

(5E,7aR,10aR)-4-methyl-4,7,7a,9,10,10a-hexahydro-1H-cyclopenta[d]oxonine-2,8-dione (PubChem CID 100957870) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (5E,7aR,10aR)-4-methyl-4,7,7a,9,10,10a-hexahydro-1H-cyclopenta[d]oxonine-2,8-dione.

Molecular Properties

Compound Name(5E,7aR,10aR)-4-methyl-4,7,7a,9,10,10a-hexahydro-1H-cyclopenta[d]oxonine-2,8-dione
PubChem CID100957870
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(5E,7aR,10aR)-4-methyl-4,7,7a,9,10,10a-hexahydro-1H-cyclopenta[d]oxonine-2,8-dione
SMILESCC1/C=C/C[C@H]2C(=O)CC[C@@H]2CC(=O)O1
InChIInChI=1S/C12H16O3/c1-8-3-2-4-10-9(5-6-11(10)13)7-12(14)15-8/h2-3,8-10H,4-7H2,1H3/b3-2+/t8?,9-,10-/m1/s1
InChIKeyMBDHQHOOAYMHMA-KDSGSHRDSA-N
XLogP1.86
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 ≤ 51.86
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 (5E,7aR,10aR)-4-methyl-4,7,7a,9,10,10a-hexahydro-1H-cyclopenta[d]oxonine-2,8-dione?
The IUPAC name of (5E,7aR,10aR)-4-methyl-4,7,7a,9,10,10a-hexahydro-1H-cyclopenta[d]oxonine-2,8-dione (CID 100957870) is (5E,7aR,10aR)-4-methyl-4,7,7a,9,10,10a-hexahydro-1H-cyclopenta[d]oxonine-2,8-dione.
What is the SMILES notation for (5E,7aR,10aR)-4-methyl-4,7,7a,9,10,10a-hexahydro-1H-cyclopenta[d]oxonine-2,8-dione?
The canonical SMILES for (5E,7aR,10aR)-4-methyl-4,7,7a,9,10,10a-hexahydro-1H-cyclopenta[d]oxonine-2,8-dione is CC1/C=C/C[C@H]2C(=O)CC[C@@H]2CC(=O)O1.
What is the InChIKey of (5E,7aR,10aR)-4-methyl-4,7,7a,9,10,10a-hexahydro-1H-cyclopenta[d]oxonine-2,8-dione?
The InChIKey is MBDHQHOOAYMHMA-KDSGSHRDSA-N. The full InChI is InChI=1S/C12H16O3/c1-8-3-2-4-10-9(5-6-11(10)13)7-12(14)15-8/h2-3,8-10H,4-7H2,1H3/b3-2+/t8?,9-,10-/m1/s1.
What are the key properties of (5E,7aR,10aR)-4-methyl-4,7,7a,9,10,10a-hexahydro-1H-cyclopenta[d]oxonine-2,8-dione?
(5E,7aR,10aR)-4-methyl-4,7,7a,9,10,10a-hexahydro-1H-cyclopenta[d]oxonine-2,8-dione has a molecular weight of 208.26 g/mol, XLogP of 1.86, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,7aR,10aR)-4-methyl-4,7,7a,9,10,10a-hexahydro-1H-cyclopenta[d]oxonine-2,8-dione is sourced from PubChem (CID 100957870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).