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

C15H24O3 — CID 135038649

IUPACethyl (1S,2S,3aR,4R,6aR)-1,3a,4,6a-tetramethyl-5-oxo-2,3,4,6-tetrahydro-1H-pentalene-2-carboxylate
SMILESCCOC(=O)[C@H]1C[C@]2(C)[C@@H](C)C(=O)C[C@]2(C)[C@H]1C
InChIInChI=1S/C15H24O3/c1-6-18-13(17)11-7-14(4)10(3)12(16)8-15(14,5)9(11)2/h9-11H,6-8H2,1-5H3/t9-,10-,11-,14+,15+/m0/s1
InChIKeyHABWAHSXAMBJJD-LYEQHPFYSA-N
MW252.35 g/mol
LogP2.83
Rot. Bonds2

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

ethyl (1S,2S,3aR,4R,6aR)-1,3a,4,6a-tetramethyl-5-oxo-2,3,4,6-tetrahydro-1H-pentalene-2-carboxylate (PubChem CID 135038649) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is ethyl (1S,2S,3aR,4R,6aR)-1,3a,4,6a-tetramethyl-5-oxo-2,3,4,6-tetrahydro-1H-pentalene-2-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,3aR,4R,6aR)-1,3a,4,6a-tetramethyl-5-oxo-2,3,4,6-tetrahydro-1H-pentalene-2-carboxylate
PubChem CID135038649
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Nameethyl (1S,2S,3aR,4R,6aR)-1,3a,4,6a-tetramethyl-5-oxo-2,3,4,6-tetrahydro-1H-pentalene-2-carboxylate
SMILESCCOC(=O)[C@H]1C[C@]2(C)[C@@H](C)C(=O)C[C@]2(C)[C@H]1C
InChIInChI=1S/C15H24O3/c1-6-18-13(17)11-7-14(4)10(3)12(16)8-15(14,5)9(11)2/h9-11H,6-8H2,1-5H3/t9-,10-,11-,14+,15+/m0/s1
InChIKeyHABWAHSXAMBJJD-LYEQHPFYSA-N
XLogP2.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl (1S,2S,3aR,4R,6aR)-1,3a,4,6a-tetramethyl-5-oxo-2,3,4,6-tetrahydro-1H-pentalene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

4,7-Methano-3aH-indene-3a-carboxylic acid, octahydro-, ethyl ester
CID 14833045
Ethyl (1R,2R,6R,7S)-tricyclo[5.2.1.02,6]decane-2-carboxylate
CID 157342
4,7-Methano-3aH-indene-3a-carboxylic acid, octahydro-, ethyl ester, (3aalpha,4alpha,7alpha,7aalpha)-
CID 157343
(6S,9R)-6,9-dimethyl-2-oxaspiro[4.4]nonan-1-one
CID 10080772
(6S,9S)-6,9-dimethyl-2-oxaspiro[4.4]nonan-1-one
CID 71450817
Methyl 2-oxo-octahydropentalene-1-carboxylate
CID 13697881
methyl (3aS,5R,9S,9aR)-2,2,5-trimethyl-4-oxo-3,3a,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene-9-carboxylate
CID 163037433
ethyl (1R,3aR,6aS)-6a-hydroxy-1-methyl-1,2,3,4,5,6-hexahydropentalene-3a-carboxylate
CID 15807768
Ethoxycarbonylmethylbicyclo[2.2.1]heptane
CID 92002038
Methyl 4-methyl-4-(3-methyl-2-oxocyclopentyl)pentanoate
CID 135071051
Methyl 7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylate
CID 14023805
2,2-Diethyl 5-oxo-octahydropentalene-2,2-dicarboxylate
CID 15647195

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,3aR,4R,6aR)-1,3a,4,6a-tetramethyl-5-oxo-2,3,4,6-tetrahydro-1H-pentalene-2-carboxylate?
The IUPAC name of ethyl (1S,2S,3aR,4R,6aR)-1,3a,4,6a-tetramethyl-5-oxo-2,3,4,6-tetrahydro-1H-pentalene-2-carboxylate (CID 135038649) is ethyl (1S,2S,3aR,4R,6aR)-1,3a,4,6a-tetramethyl-5-oxo-2,3,4,6-tetrahydro-1H-pentalene-2-carboxylate.
What is the SMILES notation for ethyl (1S,2S,3aR,4R,6aR)-1,3a,4,6a-tetramethyl-5-oxo-2,3,4,6-tetrahydro-1H-pentalene-2-carboxylate?
The canonical SMILES for ethyl (1S,2S,3aR,4R,6aR)-1,3a,4,6a-tetramethyl-5-oxo-2,3,4,6-tetrahydro-1H-pentalene-2-carboxylate is CCOC(=O)[C@H]1C[C@]2(C)[C@@H](C)C(=O)C[C@]2(C)[C@H]1C.
What is the InChIKey of ethyl (1S,2S,3aR,4R,6aR)-1,3a,4,6a-tetramethyl-5-oxo-2,3,4,6-tetrahydro-1H-pentalene-2-carboxylate?
The InChIKey is HABWAHSXAMBJJD-LYEQHPFYSA-N. The full InChI is InChI=1S/C15H24O3/c1-6-18-13(17)11-7-14(4)10(3)12(16)8-15(14,5)9(11)2/h9-11H,6-8H2,1-5H3/t9-,10-,11-,14+,15+/m0/s1.
What are the key properties of ethyl (1S,2S,3aR,4R,6aR)-1,3a,4,6a-tetramethyl-5-oxo-2,3,4,6-tetrahydro-1H-pentalene-2-carboxylate?
ethyl (1S,2S,3aR,4R,6aR)-1,3a,4,6a-tetramethyl-5-oxo-2,3,4,6-tetrahydro-1H-pentalene-2-carboxylate has a molecular weight of 252.35 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,3aR,4R,6aR)-1,3a,4,6a-tetramethyl-5-oxo-2,3,4,6-tetrahydro-1H-pentalene-2-carboxylate is sourced from PubChem (CID 135038649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).