ethyl (3aR,6aS)-5-oxo-3a,4,6,6a-tetrahydro-1H-pentalene-2-carboxylate

C11H14O3 — CID 154477292

IUPACethyl (3aR,6aS)-5-oxo-3a,4,6,6a-tetrahydro-1H-pentalene-2-carboxylate
SMILESCCOC(=O)C1=C[C@@H]2CC(=O)C[C@@H]2C1
InChIInChI=1S/C11H14O3/c1-2-14-11(13)9-3-7-5-10(12)6-8(7)4-9/h3,7-8H,2,4-6H2,1H3/t7-,8+/m1/s1
InChIKeyDHNDRRAILSESAB-SFYZADRCSA-N
MW194.23 g/mol
LogP1.47
Rot. Bonds2

About ethyl (3aR,6aS)-5-oxo-3a,4,6,6a-tetrahydro-1H-pentalene-2-carboxylate

ethyl (3aR,6aS)-5-oxo-3a,4,6,6a-tetrahydro-1H-pentalene-2-carboxylate (PubChem CID 154477292) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is ethyl (3aR,6aS)-5-oxo-3a,4,6,6a-tetrahydro-1H-pentalene-2-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,6aS)-5-oxo-3a,4,6,6a-tetrahydro-1H-pentalene-2-carboxylate
PubChem CID154477292
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Nameethyl (3aR,6aS)-5-oxo-3a,4,6,6a-tetrahydro-1H-pentalene-2-carboxylate
SMILESCCOC(=O)C1=C[C@@H]2CC(=O)C[C@@H]2C1
InChIInChI=1S/C11H14O3/c1-2-14-11(13)9-3-7-5-10(12)6-8(7)4-9/h3,7-8H,2,4-6H2,1H3/t7-,8+/m1/s1
InChIKeyDHNDRRAILSESAB-SFYZADRCSA-N
XLogP1.47
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 ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4S,5S,8R,10E,13R)-8,11-dimethyl-5-prop-1-en-2-yl-14-oxatricyclo[11.2.1.04,8]hexadeca-1(16),10-dien-15-one
CID 15450497
Desoxygaliellalactone
CID 10374997
(6aS,9R,9aR,9bR)-9-prop-1-en-2-yl-5,6,6a,7,8,9,9a,9b-octahydro-1H-azuleno[4,5-c]furan-3-one
CID 10537553
(4R,7Z,10E,13S)-7,11-dimethyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),7,10-triene-6,9,15-trione
CID 14263431
(5S,S)-5-methyl-3-(5-methylheptyl)furan-2(5H)-one
CID 16089942
(5S,S)-5-methyl-3-(6-methyloctyl)furan-2(5H)-one
CID 16090230
(5S,S)-5-methyl-3-(7-methylnonyl)furan-2(5H)-one
CID 16090231
(5S,S)-5-methyl-3-(3-methylpentyl)furan-2(5H)-one
CID 16090236
(6aR,9R,9aS,9bS)-9-prop-1-en-2-yl-5,6,6a,7,8,9,9a,9b-octahydro-1H-azuleno[4,5-c]furan-3-one
CID 162872212
[(3aR,5E,9Z,12aS)-3a,6-dimethyl-2-oxo-1-propan-2-ylidene-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulen-10-yl]methyl acetate
CID 164615288
2-methyl-4-nonan-2-yl-2H-furan-5-one
CID 171356484
7,11-Dimethyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),7,10-triene-6,9,15-trione
CID 5255911

Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,6aS)-5-oxo-3a,4,6,6a-tetrahydro-1H-pentalene-2-carboxylate?
The IUPAC name of ethyl (3aR,6aS)-5-oxo-3a,4,6,6a-tetrahydro-1H-pentalene-2-carboxylate (CID 154477292) is ethyl (3aR,6aS)-5-oxo-3a,4,6,6a-tetrahydro-1H-pentalene-2-carboxylate.
What is the SMILES notation for ethyl (3aR,6aS)-5-oxo-3a,4,6,6a-tetrahydro-1H-pentalene-2-carboxylate?
The canonical SMILES for ethyl (3aR,6aS)-5-oxo-3a,4,6,6a-tetrahydro-1H-pentalene-2-carboxylate is CCOC(=O)C1=C[C@@H]2CC(=O)C[C@@H]2C1.
What is the InChIKey of ethyl (3aR,6aS)-5-oxo-3a,4,6,6a-tetrahydro-1H-pentalene-2-carboxylate?
The InChIKey is DHNDRRAILSESAB-SFYZADRCSA-N. The full InChI is InChI=1S/C11H14O3/c1-2-14-11(13)9-3-7-5-10(12)6-8(7)4-9/h3,7-8H,2,4-6H2,1H3/t7-,8+/m1/s1.
What are the key properties of ethyl (3aR,6aS)-5-oxo-3a,4,6,6a-tetrahydro-1H-pentalene-2-carboxylate?
ethyl (3aR,6aS)-5-oxo-3a,4,6,6a-tetrahydro-1H-pentalene-2-carboxylate has a molecular weight of 194.23 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,6aS)-5-oxo-3a,4,6,6a-tetrahydro-1H-pentalene-2-carboxylate is sourced from PubChem (CID 154477292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).