methyl (3aR,6aS)-2-methyl-5-oxo-1,3,3a,4,6,6a-hexahydropentalene-2-carboxylate

C11H16O3 — CID 11644083

IUPACmethyl (3aR,6aS)-2-methyl-5-oxo-1,3,3a,4,6,6a-hexahydropentalene-2-carboxylate
SMILESCOC(=O)C1(C)C[C@H]2CC(=O)C[C@H]2C1
InChIInChI=1S/C11H16O3/c1-11(10(13)14-2)5-7-3-9(12)4-8(7)6-11/h7-8H,3-6H2,1-2H3/t7-,8+,11?
InChIKeyXMZAVLXQXURFLM-OQJHAAMPSA-N
MW196.25 g/mol
LogP1.55
Rot. Bonds1

About methyl (3aR,6aS)-2-methyl-5-oxo-1,3,3a,4,6,6a-hexahydropentalene-2-carboxylate

methyl (3aR,6aS)-2-methyl-5-oxo-1,3,3a,4,6,6a-hexahydropentalene-2-carboxylate (PubChem CID 11644083) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is methyl (3aR,6aS)-2-methyl-5-oxo-1,3,3a,4,6,6a-hexahydropentalene-2-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,6aS)-2-methyl-5-oxo-1,3,3a,4,6,6a-hexahydropentalene-2-carboxylate
PubChem CID11644083
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Namemethyl (3aR,6aS)-2-methyl-5-oxo-1,3,3a,4,6,6a-hexahydropentalene-2-carboxylate
SMILESCOC(=O)C1(C)C[C@H]2CC(=O)C[C@H]2C1
InChIInChI=1S/C11H16O3/c1-11(10(13)14-2)5-7-3-9(12)4-8(7)6-11/h7-8H,3-6H2,1-2H3/t7-,8+,11?
InChIKeyXMZAVLXQXURFLM-OQJHAAMPSA-N
XLogP1.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (3aR,6aS)-2-methyl-5-oxo-1,3,3a,4,6,6a-hexahydropentalene-2-carboxylate with MolForge

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Related Compounds

methyl 5-methyl-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylate
CID 130001074
methyl (3aR,6aS)-5-hydroxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalene-2-carboxylate
CID 130762589
methyl 1,3,3-trimethyl-5-oxocyclohexane-1-carboxylate
CID 13394829
methyl 1-methyl-3-(methylcarbamoyl)cyclobutane-1-carboxylate
CID 59811806
methyl 3-cyano-1-methylcyclobutane-1-carboxylate
CID 173252740
methyl 3-methoxy-1-methylcyclopentane-1-carboxylate
CID 141171024
methyl (1R)-1-methyl-3-oxocyclohexane-1-carboxylate
CID 12576327
trans-methyl (1R,3S)-3-chloro-1-methylcyclopentane-1-carboxylate
CID 14435921
trans-methyl (1S,3R)-3-hydroxy-1-methylcyclopentane-1-carboxylate
CID 99866879
methyl (1S,3R,5S,7R,8R,10R,11R)-10-hydroxy-5,8-dimethyl-9-methylidene-12-oxatetracyclo[6.4.0.01,11.03,7]dodecane-5-carboxylate
CID 11471445
trans-(1S,3R)-3-methoxycarbonyl-3-methylcyclopentane-1-carboxylic acid
CID 121455557
methyl 2-(5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)acetate
CID 89283732

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,6aS)-2-methyl-5-oxo-1,3,3a,4,6,6a-hexahydropentalene-2-carboxylate?
The IUPAC name of methyl (3aR,6aS)-2-methyl-5-oxo-1,3,3a,4,6,6a-hexahydropentalene-2-carboxylate (CID 11644083) is methyl (3aR,6aS)-2-methyl-5-oxo-1,3,3a,4,6,6a-hexahydropentalene-2-carboxylate.
What is the SMILES notation for methyl (3aR,6aS)-2-methyl-5-oxo-1,3,3a,4,6,6a-hexahydropentalene-2-carboxylate?
The canonical SMILES for methyl (3aR,6aS)-2-methyl-5-oxo-1,3,3a,4,6,6a-hexahydropentalene-2-carboxylate is COC(=O)C1(C)C[C@H]2CC(=O)C[C@H]2C1.
What is the InChIKey of methyl (3aR,6aS)-2-methyl-5-oxo-1,3,3a,4,6,6a-hexahydropentalene-2-carboxylate?
The InChIKey is XMZAVLXQXURFLM-OQJHAAMPSA-N. The full InChI is InChI=1S/C11H16O3/c1-11(10(13)14-2)5-7-3-9(12)4-8(7)6-11/h7-8H,3-6H2,1-2H3/t7-,8+,11?.
What are the key properties of methyl (3aR,6aS)-2-methyl-5-oxo-1,3,3a,4,6,6a-hexahydropentalene-2-carboxylate?
methyl (3aR,6aS)-2-methyl-5-oxo-1,3,3a,4,6,6a-hexahydropentalene-2-carboxylate has a molecular weight of 196.25 g/mol, XLogP of 1.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,6aS)-2-methyl-5-oxo-1,3,3a,4,6,6a-hexahydropentalene-2-carboxylate is sourced from PubChem (CID 11644083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).