(1R,3aR,6aR)-1-ethyl-6-methylidene-1,3a,4,6a-tetrahydrocyclopenta[c]furan-3,5-dione

C10H12O3 — CID 101016804

IUPAC(1R,3aR,6aR)-1-ethyl-6-methylidene-1,3a,4,6a-tetrahydrocyclopenta[c]furan-3,5-dione
SMILESC=C1C(=O)C[C@H]2C(=O)O[C@H](CC)[C@@H]12
InChIInChI=1S/C10H12O3/c1-3-8-9-5(2)7(11)4-6(9)10(12)13-8/h6,8-9H,2-4H2,1H3/t6-,8-,9+/m1/s1
InChIKeyDSLZNFKEJNSCMM-VDAHYXPESA-N
MW180.20 g/mol
LogP1.08
Rot. Bonds1

About (1R,3aR,6aR)-1-ethyl-6-methylidene-1,3a,4,6a-tetrahydrocyclopenta[c]furan-3,5-dione

(1R,3aR,6aR)-1-ethyl-6-methylidene-1,3a,4,6a-tetrahydrocyclopenta[c]furan-3,5-dione (PubChem CID 101016804) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is (1R,3aR,6aR)-1-ethyl-6-methylidene-1,3a,4,6a-tetrahydrocyclopenta[c]furan-3,5-dione.

Molecular Properties

Compound Name(1R,3aR,6aR)-1-ethyl-6-methylidene-1,3a,4,6a-tetrahydrocyclopenta[c]furan-3,5-dione
PubChem CID101016804
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name(1R,3aR,6aR)-1-ethyl-6-methylidene-1,3a,4,6a-tetrahydrocyclopenta[c]furan-3,5-dione
SMILESC=C1C(=O)C[C@H]2C(=O)O[C@H](CC)[C@@H]12
InChIInChI=1S/C10H12O3/c1-3-8-9-5(2)7(11)4-6(9)10(12)13-8/h6,8-9H,2-4H2,1H3/t6-,8-,9+/m1/s1
InChIKeyDSLZNFKEJNSCMM-VDAHYXPESA-N
XLogP1.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1R,3aR,6aR)-1-ethyl-6-methylidene-1,3a,4,6a-tetrahydrocyclopenta[c]furan-3,5-dione with MolForge

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Related Compounds

1-methyl-5-methylidene-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one
CID 23392480
(1S,3aR,6aS)-1-methyl-5-methylidene-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one
CID 57121813
(1S,3aS,6aR)-1-methyl-5-methylidene-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one
CID 69890564
Ethyl 4-oxo-2-prop-1-en-2-ylcyclopentane-1-carboxylate
CID 123254198
(3S,3aR,6E,6aR)-6-(methoxymethylidene)-3-methyl-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]furan-5-one
CID 10726106
(5R)-9,9-dimethyl-8-methylidene-2-oxaspiro[4.4]nonane-1,7-dione
CID 10856355
(1S,5S,8R,9R)-5-methyl-8-prop-1-en-2-yl-10-oxatricyclo[7.2.1.01,5]dodecane-4,11-dione
CID 102365537
1-methyl-4-prop-2-enyl-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-3,5-dione
CID 121224281
(1R,3aS,4R,6aS)-1-methyl-4-prop-2-enyl-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-3,5-dione
CID 131881561

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,6aR)-1-ethyl-6-methylidene-1,3a,4,6a-tetrahydrocyclopenta[c]furan-3,5-dione?
The IUPAC name of (1R,3aR,6aR)-1-ethyl-6-methylidene-1,3a,4,6a-tetrahydrocyclopenta[c]furan-3,5-dione (CID 101016804) is (1R,3aR,6aR)-1-ethyl-6-methylidene-1,3a,4,6a-tetrahydrocyclopenta[c]furan-3,5-dione.
What is the SMILES notation for (1R,3aR,6aR)-1-ethyl-6-methylidene-1,3a,4,6a-tetrahydrocyclopenta[c]furan-3,5-dione?
The canonical SMILES for (1R,3aR,6aR)-1-ethyl-6-methylidene-1,3a,4,6a-tetrahydrocyclopenta[c]furan-3,5-dione is C=C1C(=O)C[C@H]2C(=O)O[C@H](CC)[C@@H]12.
What is the InChIKey of (1R,3aR,6aR)-1-ethyl-6-methylidene-1,3a,4,6a-tetrahydrocyclopenta[c]furan-3,5-dione?
The InChIKey is DSLZNFKEJNSCMM-VDAHYXPESA-N. The full InChI is InChI=1S/C10H12O3/c1-3-8-9-5(2)7(11)4-6(9)10(12)13-8/h6,8-9H,2-4H2,1H3/t6-,8-,9+/m1/s1.
What are the key properties of (1R,3aR,6aR)-1-ethyl-6-methylidene-1,3a,4,6a-tetrahydrocyclopenta[c]furan-3,5-dione?
(1R,3aR,6aR)-1-ethyl-6-methylidene-1,3a,4,6a-tetrahydrocyclopenta[c]furan-3,5-dione has a molecular weight of 180.20 g/mol, XLogP of 1.08, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,6aR)-1-ethyl-6-methylidene-1,3a,4,6a-tetrahydrocyclopenta[c]furan-3,5-dione is sourced from PubChem (CID 101016804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).