(4aR,7E,11aS)-7-methyl-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3,11-dione

C13H18O3 — CID 10799059

IUPAC(4aR,7E,11aS)-7-methyl-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3,11-dione
SMILESC/C1=C\CCC(=O)[C@@H]2COC(=O)C[C@H]2CC1
InChIInChI=1S/C13H18O3/c1-9-3-2-4-12(14)11-8-16-13(15)7-10(11)6-5-9/h3,10-11H,2,4-8H2,1H3/b9-3+/t10-,11-/m1/s1
InChIKeyAGWOSTFYNXIHED-VIXUHMKYSA-N
MW222.28 g/mol
LogP2.26
Rot. Bonds

About (4aR,7E,11aS)-7-methyl-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3,11-dione

(4aR,7E,11aS)-7-methyl-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3,11-dione (PubChem CID 10799059) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (4aR,7E,11aS)-7-methyl-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3,11-dione.

Molecular Properties

Compound Name(4aR,7E,11aS)-7-methyl-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3,11-dione
PubChem CID10799059
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(4aR,7E,11aS)-7-methyl-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3,11-dione
SMILESC/C1=C\CCC(=O)[C@@H]2COC(=O)C[C@H]2CC1
InChIInChI=1S/C13H18O3/c1-9-3-2-4-12(14)11-8-16-13(15)7-10(11)6-5-9/h3,10-11H,2,4-8H2,1H3/b9-3+/t10-,11-/m1/s1
InChIKeyAGWOSTFYNXIHED-VIXUHMKYSA-N
XLogP2.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4aR,7E,11aS)-7-methyl-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3,11-dione with MolForge

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Related Compounds

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CID 100968
Ethyl 6-heptyl-2-methyl-4-oxocyclohex-2-ene-1-carboxylate
CID 3789200
Methyl 2-methyl-4-oxo-6-pentylcyclohex-2-ene-1-carboxylate
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3-Dodec-10-enoyl-4,6-dimethyloxan-2-one
CID 73407842
(3S,4S,6S)-3-[(E)-dodec-10-enoyl]-4,6-dimethyloxan-2-one
CID 17752138
(4S,4aS,7E,11aS)-7-methyl-11-methylidene-4-(4-methylpent-3-enyl)-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one
CID 162999538
(4S,4aS,7E,11aR)-7-methyl-11-methylidene-4-penta-3,4-dienyl-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one
CID 10266030
Methyl 3-oxo-2-[(6-oxocyclohexen-1-yl)methyl]butanoate
CID 15401314
Ethyl alpha-acetyl-2-cyclohexene-1-acetate
CID 11009195
(4S,4aS,7E,11aR)-7-methyl-11-methylidene-4-pent-4-enyl-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one
CID 9994307
(4S,4aS,7E,11aR)-7-methyl-11-methylidene-4-(4-methylpent-3-enyl)-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one
CID 21626585
(4S,4aS,7E,11aR)-7-methyl-11-methylidene-4-[(Z)-pent-3-enyl]-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one
CID 163017165

Frequently Asked Questions

What is the IUPAC name of (4aR,7E,11aS)-7-methyl-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3,11-dione?
The IUPAC name of (4aR,7E,11aS)-7-methyl-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3,11-dione (CID 10799059) is (4aR,7E,11aS)-7-methyl-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3,11-dione.
What is the SMILES notation for (4aR,7E,11aS)-7-methyl-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3,11-dione?
The canonical SMILES for (4aR,7E,11aS)-7-methyl-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3,11-dione is C/C1=C\CCC(=O)[C@@H]2COC(=O)C[C@H]2CC1.
What is the InChIKey of (4aR,7E,11aS)-7-methyl-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3,11-dione?
The InChIKey is AGWOSTFYNXIHED-VIXUHMKYSA-N. The full InChI is InChI=1S/C13H18O3/c1-9-3-2-4-12(14)11-8-16-13(15)7-10(11)6-5-9/h3,10-11H,2,4-8H2,1H3/b9-3+/t10-,11-/m1/s1.
What are the key properties of (4aR,7E,11aS)-7-methyl-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3,11-dione?
(4aR,7E,11aS)-7-methyl-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3,11-dione has a molecular weight of 222.28 g/mol, XLogP of 2.26, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7E,11aS)-7-methyl-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3,11-dione is sourced from PubChem (CID 10799059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).