methyl 2-[(2R,3aR)-1,2-dimethyl-6-oxo-2,3,4,5-tetrahydropentalen-3a-yl]acetate

C13H18O3 — CID 164889847

IUPACmethyl 2-[(2R,3aR)-1,2-dimethyl-6-oxo-2,3,4,5-tetrahydropentalen-3a-yl]acetate
SMILESCOC(=O)C[C@]12CCC(=O)C1=C(C)[C@H](C)C2
InChIInChI=1S/C13H18O3/c1-8-6-13(7-11(15)16-3)5-4-10(14)12(13)9(8)2/h8H,4-7H2,1-3H3/t8-,13-/m1/s1
InChIKeyNZWGNZAJANWBGC-AMIZOPFISA-N
MW222.28 g/mol
LogP2.26
Rot. Bonds2

About methyl 2-[(2R,3aR)-1,2-dimethyl-6-oxo-2,3,4,5-tetrahydropentalen-3a-yl]acetate

methyl 2-[(2R,3aR)-1,2-dimethyl-6-oxo-2,3,4,5-tetrahydropentalen-3a-yl]acetate (PubChem CID 164889847) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is methyl 2-[(2R,3aR)-1,2-dimethyl-6-oxo-2,3,4,5-tetrahydropentalen-3a-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,3aR)-1,2-dimethyl-6-oxo-2,3,4,5-tetrahydropentalen-3a-yl]acetate
PubChem CID164889847
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Namemethyl 2-[(2R,3aR)-1,2-dimethyl-6-oxo-2,3,4,5-tetrahydropentalen-3a-yl]acetate
SMILESCOC(=O)C[C@]12CCC(=O)C1=C(C)[C@H](C)C2
InChIInChI=1S/C13H18O3/c1-8-6-13(7-11(15)16-3)5-4-10(14)12(13)9(8)2/h8H,4-7H2,1-3H3/t8-,13-/m1/s1
InChIKeyNZWGNZAJANWBGC-AMIZOPFISA-N
XLogP2.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2-[(2R,3aR)-1,2-dimethyl-6-oxo-2,3,4,5-tetrahydropentalen-3a-yl]acetate with MolForge

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Related Compounds

methyl (3aS,9S,9aR)-2,2,5-trimethyl-4-oxo-3,3a,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene-9-carboxylate
CID 163040499
7,7-Dimethyl-1,4-dioxo-2,3,4,5,6,7-hexahydro-1H-indene-2-carboxylic acid methyl ester
CID 616817
Dimethyl 6-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11311298
Dimethyl 5-oxo-6-trimethylgermyl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 12013178
methyl (3aR,5Z,9S,9aR)-3a,5-dimethyl-3-oxo-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene-9-carboxylate
CID 12169720
methyl 5-oxo-2,3,3a,4-tetrahydro-1H-pentalene-2-carboxylate
CID 102368825
methyl (3aR,4R,7aR)-6-acetyl-7-(2-methylpropyl)-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate
CID 102400433
methyl (3aS,6aS)-6-methyl-2-oxo-6a-propan-2-yl-3,4-dihydro-1H-pentalene-3a-carboxylate
CID 134922518
Methyl 3-(3,4-dimethyl-2-oxocyclopent-3-en-1-yl)propanoate
CID 134973890
methyl (4E)-4-ethylidene-6-methyl-5-oxo-1,2,3,3a-tetrahydropentalene-2-carboxylate
CID 135037053
methyl (4Z)-4-ethylidene-6-methyl-5-oxo-1,2,3,3a-tetrahydropentalene-2-carboxylate
CID 135037083
methyl 2-((4R,5R,6S)-4,5,6-trimethyl-3-oxo-2,3,4,5,6,7-hexahydro-1H-inden-4-yl)acetate
CID 164889800

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,3aR)-1,2-dimethyl-6-oxo-2,3,4,5-tetrahydropentalen-3a-yl]acetate?
The IUPAC name of methyl 2-[(2R,3aR)-1,2-dimethyl-6-oxo-2,3,4,5-tetrahydropentalen-3a-yl]acetate (CID 164889847) is methyl 2-[(2R,3aR)-1,2-dimethyl-6-oxo-2,3,4,5-tetrahydropentalen-3a-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,3aR)-1,2-dimethyl-6-oxo-2,3,4,5-tetrahydropentalen-3a-yl]acetate?
The canonical SMILES for methyl 2-[(2R,3aR)-1,2-dimethyl-6-oxo-2,3,4,5-tetrahydropentalen-3a-yl]acetate is COC(=O)C[C@]12CCC(=O)C1=C(C)[C@H](C)C2.
What is the InChIKey of methyl 2-[(2R,3aR)-1,2-dimethyl-6-oxo-2,3,4,5-tetrahydropentalen-3a-yl]acetate?
The InChIKey is NZWGNZAJANWBGC-AMIZOPFISA-N. The full InChI is InChI=1S/C13H18O3/c1-8-6-13(7-11(15)16-3)5-4-10(14)12(13)9(8)2/h8H,4-7H2,1-3H3/t8-,13-/m1/s1.
What are the key properties of methyl 2-[(2R,3aR)-1,2-dimethyl-6-oxo-2,3,4,5-tetrahydropentalen-3a-yl]acetate?
methyl 2-[(2R,3aR)-1,2-dimethyl-6-oxo-2,3,4,5-tetrahydropentalen-3a-yl]acetate has a molecular weight of 222.28 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,3aR)-1,2-dimethyl-6-oxo-2,3,4,5-tetrahydropentalen-3a-yl]acetate is sourced from PubChem (CID 164889847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).