(4Z,6R,9aR)-6-methyl-1,3a,6,7,9,9a-hexahydrocycloocta[c]furan-3,8-dione

C11H14O3 — CID 134924933

IUPAC(4Z,6R,9aR)-6-methyl-1,3a,6,7,9,9a-hexahydrocycloocta[c]furan-3,8-dione
SMILESC[C@H]1/C=C\C2C(=O)OC[C@@H]2CC(=O)C1
InChIInChI=1S/C11H14O3/c1-7-2-3-10-8(5-9(12)4-7)6-14-11(10)13/h2-3,7-8,10H,4-6H2,1H3/b3-2-/t7-,8-,10?/m0/s1
InChIKeyGKNXUMRTPUSTGY-CIDUPEJJSA-N
MW194.23 g/mol
LogP1.33
Rot. Bonds

About (4Z,6R,9aR)-6-methyl-1,3a,6,7,9,9a-hexahydrocycloocta[c]furan-3,8-dione

(4Z,6R,9aR)-6-methyl-1,3a,6,7,9,9a-hexahydrocycloocta[c]furan-3,8-dione (PubChem CID 134924933) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is (4Z,6R,9aR)-6-methyl-1,3a,6,7,9,9a-hexahydrocycloocta[c]furan-3,8-dione.

Molecular Properties

Compound Name(4Z,6R,9aR)-6-methyl-1,3a,6,7,9,9a-hexahydrocycloocta[c]furan-3,8-dione
PubChem CID134924933
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name(4Z,6R,9aR)-6-methyl-1,3a,6,7,9,9a-hexahydrocycloocta[c]furan-3,8-dione
SMILESC[C@H]1/C=C\C2C(=O)OC[C@@H]2CC(=O)C1
InChIInChI=1S/C11H14O3/c1-7-2-3-10-8(5-9(12)4-7)6-14-11(10)13/h2-3,7-8,10H,4-6H2,1H3/b3-2-/t7-,8-,10?/m0/s1
InChIKeyGKNXUMRTPUSTGY-CIDUPEJJSA-N
XLogP1.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4Z,6R,9aR)-6-methyl-1,3a,6,7,9,9a-hexahydrocycloocta[c]furan-3,8-dione with MolForge

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Related Compounds

(-)-Methyl jasmonate
CID 5281929
Methyl 2-(3-Oxo-2-((E)-Pent-2-Enyl)Cyclopentyl)Acetate
CID 5367719
a Methyl jasmonate
CID 5319693
Methyl 3-oxo-2-(pent-2-enyl)cyclopentaneacetate
CID 62388
Methyl epijasmonate
CID 10751624
Cnidilide
CID 160710
Methyl (+)-7-isojasmonate
CID 6427970
methyl 2-[(1S,2R)-3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]acetate
CID 12566815
methyl 2-[(1R,2R)-3-oxo-2-pent-2-enylcyclopentyl]acetate
CID 88353
2-Cyclohexene-1-carboxylic acid, 2-methyl-4-oxo-6-pentyl-, ethyl ester
CID 100968
Methyl dl-jasmonate
CID 6428089
Cyclopentaneacetic acid, 3-oxo-2-(2Z)-2-penten-1-yl-, methyl ester, (1R,2S)-rel-
CID 6450295

Frequently Asked Questions

What is the IUPAC name of (4Z,6R,9aR)-6-methyl-1,3a,6,7,9,9a-hexahydrocycloocta[c]furan-3,8-dione?
The IUPAC name of (4Z,6R,9aR)-6-methyl-1,3a,6,7,9,9a-hexahydrocycloocta[c]furan-3,8-dione (CID 134924933) is (4Z,6R,9aR)-6-methyl-1,3a,6,7,9,9a-hexahydrocycloocta[c]furan-3,8-dione.
What is the SMILES notation for (4Z,6R,9aR)-6-methyl-1,3a,6,7,9,9a-hexahydrocycloocta[c]furan-3,8-dione?
The canonical SMILES for (4Z,6R,9aR)-6-methyl-1,3a,6,7,9,9a-hexahydrocycloocta[c]furan-3,8-dione is C[C@H]1/C=C\C2C(=O)OC[C@@H]2CC(=O)C1.
What is the InChIKey of (4Z,6R,9aR)-6-methyl-1,3a,6,7,9,9a-hexahydrocycloocta[c]furan-3,8-dione?
The InChIKey is GKNXUMRTPUSTGY-CIDUPEJJSA-N. The full InChI is InChI=1S/C11H14O3/c1-7-2-3-10-8(5-9(12)4-7)6-14-11(10)13/h2-3,7-8,10H,4-6H2,1H3/b3-2-/t7-,8-,10?/m0/s1.
What are the key properties of (4Z,6R,9aR)-6-methyl-1,3a,6,7,9,9a-hexahydrocycloocta[c]furan-3,8-dione?
(4Z,6R,9aR)-6-methyl-1,3a,6,7,9,9a-hexahydrocycloocta[c]furan-3,8-dione has a molecular weight of 194.23 g/mol, XLogP of 1.33, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,6R,9aR)-6-methyl-1,3a,6,7,9,9a-hexahydrocycloocta[c]furan-3,8-dione is sourced from PubChem (CID 134924933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).