(1R,3aS,4R,6aS)-1-methyl-4-prop-2-enyl-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-3,5-dione

C11H14O3 — CID 131881561

IUPAC(1R,3aS,4R,6aS)-1-methyl-4-prop-2-enyl-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-3,5-dione
SMILESC=CC[C@H]1C(=O)C[C@H]2[C@@H]1C(=O)O[C@@H]2C
InChIInChI=1S/C11H14O3/c1-3-4-7-9(12)5-8-6(2)14-11(13)10(7)8/h3,6-8,10H,1,4-5H2,2H3/t6-,7+,8-,10-/m1/s1
InChIKeyQHLZXZNJVRSMKQ-IBCQBUCCSA-N
MW194.23 g/mol
LogP1.33
Rot. Bonds2

About (1R,3aS,4R,6aS)-1-methyl-4-prop-2-enyl-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-3,5-dione

(1R,3aS,4R,6aS)-1-methyl-4-prop-2-enyl-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-3,5-dione (PubChem CID 131881561) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is (1R,3aS,4R,6aS)-1-methyl-4-prop-2-enyl-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-3,5-dione.

Molecular Properties

Compound Name(1R,3aS,4R,6aS)-1-methyl-4-prop-2-enyl-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-3,5-dione
PubChem CID131881561
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name(1R,3aS,4R,6aS)-1-methyl-4-prop-2-enyl-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-3,5-dione
SMILESC=CC[C@H]1C(=O)C[C@H]2[C@@H]1C(=O)O[C@@H]2C
InChIInChI=1S/C11H14O3/c1-3-4-7-9(12)5-8-6(2)14-11(13)10(7)8/h3,6-8,10H,1,4-5H2,2H3/t6-,7+,8-,10-/m1/s1
InChIKeyQHLZXZNJVRSMKQ-IBCQBUCCSA-N
XLogP1.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
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 (1R,3aS,4R,6aS)-1-methyl-4-prop-2-enyl-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-3,5-dione with MolForge

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Related Compounds

(3aR,4R,6aS)-5,5-dimethyl-4-prop-2-enyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 14482484
(1R,2S,5S,6R,7S)-5-ethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 101370441
(1R,2S,5R,6R,7S)-5-ethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 101370442
(1S,4R,6S,7S,11S)-6-ethenyl-2-oxatricyclo[5.3.1.04,11]undecane-3,8-dione
CID 134963704
3-Methyl-3a,4,7,7a-tetrahydro-4,7-methano-2-benzofuran-1(3H)-one
CID 14134913
Ethyl 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 92012189
4-Ethenyl-6-methyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one
CID 143243621
Propan-2-yl 2-(7-oxo-2-bicyclo[2.2.1]hept-5-enyl)acetate
CID 172712556
Ethyl 2-(7-oxo-2-bicyclo[2.2.1]hept-5-enyl)acetate
CID 172771946
Propyl 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 172795423
(1R,6R,7S)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,10-dione
CID 175054073
(4S,6aS)-4-but-3-enyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one
CID 10607466

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,4R,6aS)-1-methyl-4-prop-2-enyl-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-3,5-dione?
The IUPAC name of (1R,3aS,4R,6aS)-1-methyl-4-prop-2-enyl-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-3,5-dione (CID 131881561) is (1R,3aS,4R,6aS)-1-methyl-4-prop-2-enyl-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-3,5-dione.
What is the SMILES notation for (1R,3aS,4R,6aS)-1-methyl-4-prop-2-enyl-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-3,5-dione?
The canonical SMILES for (1R,3aS,4R,6aS)-1-methyl-4-prop-2-enyl-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-3,5-dione is C=CC[C@H]1C(=O)C[C@H]2[C@@H]1C(=O)O[C@@H]2C.
What is the InChIKey of (1R,3aS,4R,6aS)-1-methyl-4-prop-2-enyl-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-3,5-dione?
The InChIKey is QHLZXZNJVRSMKQ-IBCQBUCCSA-N. The full InChI is InChI=1S/C11H14O3/c1-3-4-7-9(12)5-8-6(2)14-11(13)10(7)8/h3,6-8,10H,1,4-5H2,2H3/t6-,7+,8-,10-/m1/s1.
What are the key properties of (1R,3aS,4R,6aS)-1-methyl-4-prop-2-enyl-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-3,5-dione?
(1R,3aS,4R,6aS)-1-methyl-4-prop-2-enyl-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-3,5-dione has a molecular weight of 194.23 g/mol, XLogP of 1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,4R,6aS)-1-methyl-4-prop-2-enyl-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-3,5-dione is sourced from PubChem (CID 131881561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).