methyl 2-[(1S,3aS,6aS)-3a-methyl-6-methylidene-1,4,5,6a-tetrahydropentalen-1-yl]-3-oxobutanoate

C15H20O3 — CID 11107698

IUPACmethyl 2-[(1S,3aS,6aS)-3a-methyl-6-methylidene-1,4,5,6a-tetrahydropentalen-1-yl]-3-oxobutanoate
SMILESC=C1CC[C@@]2(C)C=C[C@H](C(C(C)=O)C(=O)OC)[C@@H]12
InChIInChI=1S/C15H20O3/c1-9-5-7-15(3)8-6-11(13(9)15)12(10(2)16)14(17)18-4/h6,8,11-13H,1,5,7H2,2-4H3/t11-,12?,13-,15+/m1/s1
InChIKeySRHAMSWSLIOTAD-AEAWKSJYSA-N
MW248.32 g/mol
LogP2.52
Rot. Bonds3

About methyl 2-[(1S,3aS,6aS)-3a-methyl-6-methylidene-1,4,5,6a-tetrahydropentalen-1-yl]-3-oxobutanoate

methyl 2-[(1S,3aS,6aS)-3a-methyl-6-methylidene-1,4,5,6a-tetrahydropentalen-1-yl]-3-oxobutanoate (PubChem CID 11107698) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is methyl 2-[(1S,3aS,6aS)-3a-methyl-6-methylidene-1,4,5,6a-tetrahydropentalen-1-yl]-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-[(1S,3aS,6aS)-3a-methyl-6-methylidene-1,4,5,6a-tetrahydropentalen-1-yl]-3-oxobutanoate
PubChem CID11107698
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Namemethyl 2-[(1S,3aS,6aS)-3a-methyl-6-methylidene-1,4,5,6a-tetrahydropentalen-1-yl]-3-oxobutanoate
SMILESC=C1CC[C@@]2(C)C=C[C@H](C(C(C)=O)C(=O)OC)[C@@H]12
InChIInChI=1S/C15H20O3/c1-9-5-7-15(3)8-6-11(13(9)15)12(10(2)16)14(17)18-4/h6,8,11-13H,1,5,7H2,2-4H3/t11-,12?,13-,15+/m1/s1
InChIKeySRHAMSWSLIOTAD-AEAWKSJYSA-N
XLogP2.52
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 2-[(1S,3aS,6aS)-3a-methyl-6-methylidene-1,4,5,6a-tetrahydropentalen-1-yl]-3-oxobutanoate with MolForge

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Related Compounds

Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 5,6-dimethyl-1-(1-methylethenyl)-, methyl ester
CID 154413761
methyl (3R,3aR,7R,7aS)-6-ethenyl-3,7,7a-trimethyl-4-oxo-1,2,3,7-tetrahydroindene-3a-carboxylate
CID 10539422
(1S,2R)-3-oxo-2-(2Z-pentenyl)cyclopentane-1-butyric acid methyl ester
CID 10753324
(1S,2S)-3-oxo-2-(2Z-pentenyl)cyclopentane-1-hexanoic acid methyl ester
CID 14037076
(1S,2S)-3-oxo-2-(2Z-pentenyl)cyclopentane-1-butyric acid methyl ester
CID 14037079
(1S,2R)-3-oxo-2-(2Z-pentenyl)cyclopentane-1-hexanoic acid methyl ester
CID 102444866
diethyl 5-oxo-3,3a,4,5-tetrahydropentalene-2,2(1H)-dicarboxylate
CID 11118994
cis-ethyl (1R,2R)-2-methyl-1-(2-methylprop-2-enyl)-5-oxocyclopentane-1-carboxylate
CID 11075059
methyl (3S,3aS,7S,7aR)-6-ethenyl-3,7,7a-trimethyl-4-oxo-1,2,3,7-tetrahydroindene-3a-carboxylate
CID 11601355
dimethyl (3aS,7aR)-3-methylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
CID 14120765
dimethyl (3aS,7aR)-3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
CID 134980504
Acutifolane A
CID 42608171

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,3aS,6aS)-3a-methyl-6-methylidene-1,4,5,6a-tetrahydropentalen-1-yl]-3-oxobutanoate?
The IUPAC name of methyl 2-[(1S,3aS,6aS)-3a-methyl-6-methylidene-1,4,5,6a-tetrahydropentalen-1-yl]-3-oxobutanoate (CID 11107698) is methyl 2-[(1S,3aS,6aS)-3a-methyl-6-methylidene-1,4,5,6a-tetrahydropentalen-1-yl]-3-oxobutanoate.
What is the SMILES notation for methyl 2-[(1S,3aS,6aS)-3a-methyl-6-methylidene-1,4,5,6a-tetrahydropentalen-1-yl]-3-oxobutanoate?
The canonical SMILES for methyl 2-[(1S,3aS,6aS)-3a-methyl-6-methylidene-1,4,5,6a-tetrahydropentalen-1-yl]-3-oxobutanoate is C=C1CC[C@@]2(C)C=C[C@H](C(C(C)=O)C(=O)OC)[C@@H]12.
What is the InChIKey of methyl 2-[(1S,3aS,6aS)-3a-methyl-6-methylidene-1,4,5,6a-tetrahydropentalen-1-yl]-3-oxobutanoate?
The InChIKey is SRHAMSWSLIOTAD-AEAWKSJYSA-N. The full InChI is InChI=1S/C15H20O3/c1-9-5-7-15(3)8-6-11(13(9)15)12(10(2)16)14(17)18-4/h6,8,11-13H,1,5,7H2,2-4H3/t11-,12?,13-,15+/m1/s1.
What are the key properties of methyl 2-[(1S,3aS,6aS)-3a-methyl-6-methylidene-1,4,5,6a-tetrahydropentalen-1-yl]-3-oxobutanoate?
methyl 2-[(1S,3aS,6aS)-3a-methyl-6-methylidene-1,4,5,6a-tetrahydropentalen-1-yl]-3-oxobutanoate has a molecular weight of 248.32 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,3aS,6aS)-3a-methyl-6-methylidene-1,4,5,6a-tetrahydropentalen-1-yl]-3-oxobutanoate is sourced from PubChem (CID 11107698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).