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

C11H16O3 — CID 86313567

IUPACethyl (3aS,6aR)-5-oxo-1,2,3,4,6,6a-hexahydropentalene-3a-carboxylate
SMILESCCOC(=O)[C@]12CCC[C@@H]1CC(=O)C2
InChIInChI=1S/C11H16O3/c1-2-14-10(13)11-5-3-4-8(11)6-9(12)7-11/h8H,2-7H2,1H3/t8-,11+/m1/s1
InChIKeyHMRSZXZQFBSDSO-KCJUWKMLSA-N
MW196.25 g/mol
LogP1.70
Rot. Bonds2

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

ethyl (3aS,6aR)-5-oxo-1,2,3,4,6,6a-hexahydropentalene-3a-carboxylate (PubChem CID 86313567) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is ethyl (3aS,6aR)-5-oxo-1,2,3,4,6,6a-hexahydropentalene-3a-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,6aR)-5-oxo-1,2,3,4,6,6a-hexahydropentalene-3a-carboxylate
PubChem CID86313567
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Nameethyl (3aS,6aR)-5-oxo-1,2,3,4,6,6a-hexahydropentalene-3a-carboxylate
SMILESCCOC(=O)[C@]12CCC[C@@H]1CC(=O)C2
InChIInChI=1S/C11H16O3/c1-2-14-10(13)11-5-3-4-8(11)6-9(12)7-11/h8H,2-7H2,1H3/t8-,11+/m1/s1
InChIKeyHMRSZXZQFBSDSO-KCJUWKMLSA-N
XLogP1.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl hexyl cyclopentanone carboxylate
CID 162249
Propyl 3-oxo-2-pentylcyclopentaneacetate
CID 11184378
Cyclopentanecarboxylic acid, 3-oxo-2-pentyl-, methyl ester
CID 11275881
Prohydrojasmon
CID 20056433
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 2-oxohexahydrocyclopropa[cd]pentalene-4b(1H)-carboxylate
CID 390954
Cyclopentanecarboxylic acid, 2-hexyl-3-oxo-, ethyl ester
CID 169863
Methyl 2,2-dimethyl-4-oxocyclopentane-1-carboxylate
CID 83816191
Dimethyl 2,5-dioxotetrahydro-3A,6A(1H,4H)-pentalenedicarboxylate
CID 4121379
methyl 2-[(1R)-1,2-dimethyl-3-oxocyclopentyl]acetate
CID 162420345
methyl 2-[(1S)-1,2-dimethyl-3-oxocyclopentyl]acetate
CID 162420346
Propyl 2-(2-butyl-4-oxocyclopentyl)acetate
CID 21713517

Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,6aR)-5-oxo-1,2,3,4,6,6a-hexahydropentalene-3a-carboxylate?
The IUPAC name of ethyl (3aS,6aR)-5-oxo-1,2,3,4,6,6a-hexahydropentalene-3a-carboxylate (CID 86313567) is ethyl (3aS,6aR)-5-oxo-1,2,3,4,6,6a-hexahydropentalene-3a-carboxylate.
What is the SMILES notation for ethyl (3aS,6aR)-5-oxo-1,2,3,4,6,6a-hexahydropentalene-3a-carboxylate?
The canonical SMILES for ethyl (3aS,6aR)-5-oxo-1,2,3,4,6,6a-hexahydropentalene-3a-carboxylate is CCOC(=O)[C@]12CCC[C@@H]1CC(=O)C2.
What is the InChIKey of ethyl (3aS,6aR)-5-oxo-1,2,3,4,6,6a-hexahydropentalene-3a-carboxylate?
The InChIKey is HMRSZXZQFBSDSO-KCJUWKMLSA-N. The full InChI is InChI=1S/C11H16O3/c1-2-14-10(13)11-5-3-4-8(11)6-9(12)7-11/h8H,2-7H2,1H3/t8-,11+/m1/s1.
What are the key properties of ethyl (3aS,6aR)-5-oxo-1,2,3,4,6,6a-hexahydropentalene-3a-carboxylate?
ethyl (3aS,6aR)-5-oxo-1,2,3,4,6,6a-hexahydropentalene-3a-carboxylate has a molecular weight of 196.25 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,6aR)-5-oxo-1,2,3,4,6,6a-hexahydropentalene-3a-carboxylate is sourced from PubChem (CID 86313567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).