ethyl 2-[(3aR,4R,6aS)-3a,4,6a-trimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate

C15H22O4 — CID 58681980

IUPACethyl 2-[(3aR,4R,6aS)-3a,4,6a-trimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate
SMILESC=C1C(CC(=O)OCC)[C@@H](C)[C@@]2(C)C(=O)OC[C@@]12C
InChIInChI=1S/C15H22O4/c1-6-18-12(16)7-11-9(2)14(4)8-19-13(17)15(14,5)10(11)3/h10-11H,2,6-8H2,1,3-5H3/t10-,11?,14+,15+/m1/s1
InChIKeyMHPWPZPPSQVXHL-JJRPGVAHSA-N
MW266.34 g/mol
LogP2.33
Rot. Bonds3

About ethyl 2-[(3aR,4R,6aS)-3a,4,6a-trimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate

ethyl 2-[(3aR,4R,6aS)-3a,4,6a-trimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate (PubChem CID 58681980) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is ethyl 2-[(3aR,4R,6aS)-3a,4,6a-trimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3aR,4R,6aS)-3a,4,6a-trimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate
PubChem CID58681980
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Nameethyl 2-[(3aR,4R,6aS)-3a,4,6a-trimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate
SMILESC=C1C(CC(=O)OCC)[C@@H](C)[C@@]2(C)C(=O)OC[C@@]12C
InChIInChI=1S/C15H22O4/c1-6-18-12(16)7-11-9(2)14(4)8-19-13(17)15(14,5)10(11)3/h10-11H,2,6-8H2,1,3-5H3/t10-,11?,14+,15+/m1/s1
InChIKeyMHPWPZPPSQVXHL-JJRPGVAHSA-N
XLogP2.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-[(3aR,4R,6aS)-3a,4,6a-trimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate with MolForge

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Related Compounds

Curcumalactone
CID 15071433
(2R,3aS,7aR)-3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,3'-oxolane]-2'-one
CID 23425006
(3S,5S,6S,9S)-6-methyl-3-propan-2-yl-9-prop-1-en-2-yl-1-oxaspiro[4.4]nonan-2-one
CID 101618788
(2R,3aR,7aS)-3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,3'-oxolane]-2'-one
CID 162953247
3-Oxabicyclo[3.3.0]octan-2-one, 6-methylene
CID 556708
1-Oxa-3-isopropyl-6-methyl-9-isopropenyl-spiro(4,4)nonan-2-one
CID 578234
methyl (3aS,3bS,6aS,7aS)-5-methylidene-1-oxo-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate
CID 10585882
methyl (3aS,4R,6aR)-4-but-3-enyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 10705091
methyl (3aS,5S,6aR)-3-oxo-5-prop-2-enyl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 10799154
(3aS,6aS)-3a-acetyl-4-methylidene-1,5,6,6a-tetrahydrocyclopenta[c]furan-3-one
CID 11263851
ethyl 2-[(1S,3S)-1-methyl-2-methylidene-3-prop-1-en-2-ylcyclopentyl]acetate
CID 11299013
ethyl 2-[(1S,3S)-1-methyl-2-methylidene-3-propan-2-ylcyclopentyl]acetate
CID 13572317

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3aR,4R,6aS)-3a,4,6a-trimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate?
The IUPAC name of ethyl 2-[(3aR,4R,6aS)-3a,4,6a-trimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate (CID 58681980) is ethyl 2-[(3aR,4R,6aS)-3a,4,6a-trimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate.
What is the SMILES notation for ethyl 2-[(3aR,4R,6aS)-3a,4,6a-trimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate?
The canonical SMILES for ethyl 2-[(3aR,4R,6aS)-3a,4,6a-trimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate is C=C1C(CC(=O)OCC)[C@@H](C)[C@@]2(C)C(=O)OC[C@@]12C.
What is the InChIKey of ethyl 2-[(3aR,4R,6aS)-3a,4,6a-trimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate?
The InChIKey is MHPWPZPPSQVXHL-JJRPGVAHSA-N. The full InChI is InChI=1S/C15H22O4/c1-6-18-12(16)7-11-9(2)14(4)8-19-13(17)15(14,5)10(11)3/h10-11H,2,6-8H2,1,3-5H3/t10-,11?,14+,15+/m1/s1.
What are the key properties of ethyl 2-[(3aR,4R,6aS)-3a,4,6a-trimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate?
ethyl 2-[(3aR,4R,6aS)-3a,4,6a-trimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate has a molecular weight of 266.34 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3aR,4R,6aS)-3a,4,6a-trimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate is sourced from PubChem (CID 58681980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).