ethyl (2S,3aS,7S,7aR)-7,7a-dimethyl-3-oxo-2,3a,4,5,6,7-hexahydro-1H-indene-2-carboxylate

C14H22O3 — CID 10857527

IUPACethyl (2S,3aS,7S,7aR)-7,7a-dimethyl-3-oxo-2,3a,4,5,6,7-hexahydro-1H-indene-2-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@]2(C)[C@H](CCC[C@@H]2C)C1=O
InChIInChI=1S/C14H22O3/c1-4-17-13(16)10-8-14(3)9(2)6-5-7-11(14)12(10)15/h9-11H,4-8H2,1-3H3/t9-,10-,11+,14+/m0/s1
InChIKeyAWHCYXGWRLZZDV-KZWBYHQPSA-N
MW238.33 g/mol
LogP2.58
Rot. Bonds2

About ethyl (2S,3aS,7S,7aR)-7,7a-dimethyl-3-oxo-2,3a,4,5,6,7-hexahydro-1H-indene-2-carboxylate

ethyl (2S,3aS,7S,7aR)-7,7a-dimethyl-3-oxo-2,3a,4,5,6,7-hexahydro-1H-indene-2-carboxylate (PubChem CID 10857527) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is ethyl (2S,3aS,7S,7aR)-7,7a-dimethyl-3-oxo-2,3a,4,5,6,7-hexahydro-1H-indene-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3aS,7S,7aR)-7,7a-dimethyl-3-oxo-2,3a,4,5,6,7-hexahydro-1H-indene-2-carboxylate
PubChem CID10857527
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Nameethyl (2S,3aS,7S,7aR)-7,7a-dimethyl-3-oxo-2,3a,4,5,6,7-hexahydro-1H-indene-2-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@]2(C)[C@H](CCC[C@@H]2C)C1=O
InChIInChI=1S/C14H22O3/c1-4-17-13(16)10-8-14(3)9(2)6-5-7-11(14)12(10)15/h9-11H,4-8H2,1-3H3/t9-,10-,11+,14+/m0/s1
InChIKeyAWHCYXGWRLZZDV-KZWBYHQPSA-N
XLogP2.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (2S,3aS,7S,7aR)-7,7a-dimethyl-3-oxo-2,3a,4,5,6,7-hexahydro-1H-indene-2-carboxylate with MolForge

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Related Compounds

ethyl 3-methyl-2-oxocycloheptane-1-carboxylate
CID 22173688
ethyl (7S)-3,7-dimethyl-2-oxocycloheptane-1-carboxylate
CID 11789100
ethyl (1S,2S,5S,8R)-2,10,10-trimethyl-7-oxotricyclo[6.3.0.01,5]undecane-6-carboxylate
CID 10356213
ethyl 5,5-dimethyl-2-oxocycloheptane-1-carboxylate
CID 71323646
trans-ethyl (1R,4R)-4-methyl-2-oxocyclohexane-1-carboxylate
CID 854154
ethyl 2,3-dioxocyclopentane-1-carboxylate
CID 130026867
ethyl 3-(2-aminoethyl)-2-oxocyclododecane-1-carboxylate
CID 143751733
ethyl 6-oxo-5-thiaspiro[3.4]octane-7-carboxylate
CID 118990685
ethyl (1R)-2,2-dimethylcyclopropane-1-carboxylate
CID 11378554
ethyl 3-(butylamino)-2-oxocyclohexane-1-carboxylate
CID 143790113
ethyl 3-but-3-enyl-2-oxocyclohexane-1-carboxylate
CID 14611061
ethyl 2-methylcyclopentane-1-carboxylate
CID 10844634

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3aS,7S,7aR)-7,7a-dimethyl-3-oxo-2,3a,4,5,6,7-hexahydro-1H-indene-2-carboxylate?
The IUPAC name of ethyl (2S,3aS,7S,7aR)-7,7a-dimethyl-3-oxo-2,3a,4,5,6,7-hexahydro-1H-indene-2-carboxylate (CID 10857527) is ethyl (2S,3aS,7S,7aR)-7,7a-dimethyl-3-oxo-2,3a,4,5,6,7-hexahydro-1H-indene-2-carboxylate.
What is the SMILES notation for ethyl (2S,3aS,7S,7aR)-7,7a-dimethyl-3-oxo-2,3a,4,5,6,7-hexahydro-1H-indene-2-carboxylate?
The canonical SMILES for ethyl (2S,3aS,7S,7aR)-7,7a-dimethyl-3-oxo-2,3a,4,5,6,7-hexahydro-1H-indene-2-carboxylate is CCOC(=O)[C@H]1C[C@@]2(C)[C@H](CCC[C@@H]2C)C1=O.
What is the InChIKey of ethyl (2S,3aS,7S,7aR)-7,7a-dimethyl-3-oxo-2,3a,4,5,6,7-hexahydro-1H-indene-2-carboxylate?
The InChIKey is AWHCYXGWRLZZDV-KZWBYHQPSA-N. The full InChI is InChI=1S/C14H22O3/c1-4-17-13(16)10-8-14(3)9(2)6-5-7-11(14)12(10)15/h9-11H,4-8H2,1-3H3/t9-,10-,11+,14+/m0/s1.
What are the key properties of ethyl (2S,3aS,7S,7aR)-7,7a-dimethyl-3-oxo-2,3a,4,5,6,7-hexahydro-1H-indene-2-carboxylate?
ethyl (2S,3aS,7S,7aR)-7,7a-dimethyl-3-oxo-2,3a,4,5,6,7-hexahydro-1H-indene-2-carboxylate has a molecular weight of 238.33 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3aS,7S,7aR)-7,7a-dimethyl-3-oxo-2,3a,4,5,6,7-hexahydro-1H-indene-2-carboxylate is sourced from PubChem (CID 10857527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).