1-methoxy-5-methyl-1,3a,4,6a-tetrahydrocyclopenta[c]furan-3-one

C9H12O3 — CID 556725

IUPAC1-methoxy-5-methyl-1,3a,4,6a-tetrahydrocyclopenta[c]furan-3-one
SMILESCOC1OC(=O)C2CC(C)=CC12
InChIInChI=1S/C9H12O3/c1-5-3-6-7(4-5)9(11-2)12-8(6)10/h4,6-7,9H,3H2,1-2H3
InChIKeyMGFJEBOFIUPFCT-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.10
Rot. Bonds1

About 1-methoxy-5-methyl-1,3a,4,6a-tetrahydrocyclopenta[c]furan-3-one

1-methoxy-5-methyl-1,3a,4,6a-tetrahydrocyclopenta[c]furan-3-one (PubChem CID 556725) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 1-methoxy-5-methyl-1,3a,4,6a-tetrahydrocyclopenta[c]furan-3-one.

Molecular Properties

Compound Name1-methoxy-5-methyl-1,3a,4,6a-tetrahydrocyclopenta[c]furan-3-one
PubChem CID556725
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name1-methoxy-5-methyl-1,3a,4,6a-tetrahydrocyclopenta[c]furan-3-one
SMILESCOC1OC(=O)C2CC(C)=CC12
InChIInChI=1S/C9H12O3/c1-5-3-6-7(4-5)9(11-2)12-8(6)10/h4,6-7,9H,3H2,1-2H3
InChIKeyMGFJEBOFIUPFCT-UHFFFAOYSA-N
XLogP1.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2(3H)-Furanone, 4,5-dihydro-5-methoxy-4-(2,3-dimethyl-2-buten-4-yl)-
CID 534670
2(3H)-Furanone, 4,5-dihydro-3-methoxy-4-(2-methyl-1-propen-3-yl)-, trans-
CID 534883
3-Oxabicyclo[3.3.0]oct-7-en-2-one, 7-methyl-
CID 556325
3-Oxabicyclo[3.3.0]oct-6-en-2-one, 7-methyl-
CID 556777
3-Oxabicyclo[3.3.0]oct-6-en-2-one, 4,7-bis(methoxy)-
CID 565921
3-Oxabicyclo[3.3.0]oct-7-en-2-one, 4-methoxy-7-methyl-, trans-
CID 573006
(1S,3aR,6aS)-1-methoxy-1,3a,4,6a-tetrahydrocyclopenta[c]furan-3-one
CID 10942666
(1S,5S,6S)-6-tert-butyl-1-methoxy-9-methyl-2-oxaspiro[4.4]non-8-en-3-one
CID 101769290
methyl (1R,5R)-2-(1-ethoxyethoxymethyl)-5-prop-1-en-2-ylcyclopent-2-ene-1-carboxylate
CID 177460290

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-5-methyl-1,3a,4,6a-tetrahydrocyclopenta[c]furan-3-one?
The IUPAC name of 1-methoxy-5-methyl-1,3a,4,6a-tetrahydrocyclopenta[c]furan-3-one (CID 556725) is 1-methoxy-5-methyl-1,3a,4,6a-tetrahydrocyclopenta[c]furan-3-one.
What is the SMILES notation for 1-methoxy-5-methyl-1,3a,4,6a-tetrahydrocyclopenta[c]furan-3-one?
The canonical SMILES for 1-methoxy-5-methyl-1,3a,4,6a-tetrahydrocyclopenta[c]furan-3-one is COC1OC(=O)C2CC(C)=CC12.
What is the InChIKey of 1-methoxy-5-methyl-1,3a,4,6a-tetrahydrocyclopenta[c]furan-3-one?
The InChIKey is MGFJEBOFIUPFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-5-3-6-7(4-5)9(11-2)12-8(6)10/h4,6-7,9H,3H2,1-2H3.
What are the key properties of 1-methoxy-5-methyl-1,3a,4,6a-tetrahydrocyclopenta[c]furan-3-one?
1-methoxy-5-methyl-1,3a,4,6a-tetrahydrocyclopenta[c]furan-3-one has a molecular weight of 168.19 g/mol, XLogP of 1.10, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-5-methyl-1,3a,4,6a-tetrahydrocyclopenta[c]furan-3-one is sourced from PubChem (CID 556725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).