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

C14H22O3 — CID 135038725

IUPACmethyl (1S,2S,3aR,4S,6aR)-1,3a,4,6a-tetramethyl-5-oxo-2,3,4,6-tetrahydro-1H-pentalene-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@]2(C)[C@H](C)C(=O)C[C@]2(C)[C@H]1C
InChIInChI=1S/C14H22O3/c1-8-10(12(16)17-5)6-13(3)9(2)11(15)7-14(8,13)4/h8-10H,6-7H2,1-5H3/t8-,9+,10-,13+,14+/m0/s1
InChIKeyGYQMKHMSAGMADC-UHEDFLHXSA-N
MW238.33 g/mol
LogP2.44
Rot. Bonds1

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

methyl (1S,2S,3aR,4S,6aR)-1,3a,4,6a-tetramethyl-5-oxo-2,3,4,6-tetrahydro-1H-pentalene-2-carboxylate (PubChem CID 135038725) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is methyl (1S,2S,3aR,4S,6aR)-1,3a,4,6a-tetramethyl-5-oxo-2,3,4,6-tetrahydro-1H-pentalene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,3aR,4S,6aR)-1,3a,4,6a-tetramethyl-5-oxo-2,3,4,6-tetrahydro-1H-pentalene-2-carboxylate
PubChem CID135038725
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Namemethyl (1S,2S,3aR,4S,6aR)-1,3a,4,6a-tetramethyl-5-oxo-2,3,4,6-tetrahydro-1H-pentalene-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@]2(C)[C@H](C)C(=O)C[C@]2(C)[C@H]1C
InChIInChI=1S/C14H22O3/c1-8-10(12(16)17-5)6-13(3)9(2)11(15)7-14(8,13)4/h8-10H,6-7H2,1-5H3/t8-,9+,10-,13+,14+/m0/s1
InChIKeyGYQMKHMSAGMADC-UHEDFLHXSA-N
XLogP2.44
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (1S,2S,3aR,4S,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

Bicyclo[2.2.1]heptane-2-carboxylic acid, 3,3-dimethyl-, methyl ester
CID 103659
Methyl 3,3-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 575405
2-Methylbicyclo[2.2.1]heptane-2-carboxylic acid methyl ester
CID 524298
Methyl 2-oxo-octahydropentalene-1-carboxylate
CID 13697881
Methyl 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylate
CID 373311
(1S,2R)-3-oxo-2-pentylcyclopentane-1-butyric acid methyl ester
CID 139584145
(1S,2S)-3-oxo-2-pentylcyclopentane-1-butyric acid methyl ester
CID 139585582
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
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
methyl (1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate
CID 21674543

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,3aR,4S,6aR)-1,3a,4,6a-tetramethyl-5-oxo-2,3,4,6-tetrahydro-1H-pentalene-2-carboxylate?
The IUPAC name of methyl (1S,2S,3aR,4S,6aR)-1,3a,4,6a-tetramethyl-5-oxo-2,3,4,6-tetrahydro-1H-pentalene-2-carboxylate (CID 135038725) is methyl (1S,2S,3aR,4S,6aR)-1,3a,4,6a-tetramethyl-5-oxo-2,3,4,6-tetrahydro-1H-pentalene-2-carboxylate.
What is the SMILES notation for methyl (1S,2S,3aR,4S,6aR)-1,3a,4,6a-tetramethyl-5-oxo-2,3,4,6-tetrahydro-1H-pentalene-2-carboxylate?
The canonical SMILES for methyl (1S,2S,3aR,4S,6aR)-1,3a,4,6a-tetramethyl-5-oxo-2,3,4,6-tetrahydro-1H-pentalene-2-carboxylate is COC(=O)[C@H]1C[C@]2(C)[C@H](C)C(=O)C[C@]2(C)[C@H]1C.
What is the InChIKey of methyl (1S,2S,3aR,4S,6aR)-1,3a,4,6a-tetramethyl-5-oxo-2,3,4,6-tetrahydro-1H-pentalene-2-carboxylate?
The InChIKey is GYQMKHMSAGMADC-UHEDFLHXSA-N. The full InChI is InChI=1S/C14H22O3/c1-8-10(12(16)17-5)6-13(3)9(2)11(15)7-14(8,13)4/h8-10H,6-7H2,1-5H3/t8-,9+,10-,13+,14+/m0/s1.
What are the key properties of methyl (1S,2S,3aR,4S,6aR)-1,3a,4,6a-tetramethyl-5-oxo-2,3,4,6-tetrahydro-1H-pentalene-2-carboxylate?
methyl (1S,2S,3aR,4S,6aR)-1,3a,4,6a-tetramethyl-5-oxo-2,3,4,6-tetrahydro-1H-pentalene-2-carboxylate has a molecular weight of 238.33 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,3aR,4S,6aR)-1,3a,4,6a-tetramethyl-5-oxo-2,3,4,6-tetrahydro-1H-pentalene-2-carboxylate is sourced from PubChem (CID 135038725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).