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

C15H22O3 — CID 25131458

IUPACethyl (3aR,7aS)-3-oxo-3a-prop-2-enyl-2,4,5,6,7,7a-hexahydro-1H-indene-2-carboxylate
SMILESC=CC[C@]12CCCC[C@H]1CC(C(=O)OCC)C2=O
InChIInChI=1S/C15H22O3/c1-3-8-15-9-6-5-7-11(15)10-12(13(15)16)14(17)18-4-2/h3,11-12H,1,4-10H2,2H3/t11-,12?,15-/m0/s1
InChIKeyBXQQHLSDPFLRLF-BQELKBSMSA-N
MW250.34 g/mol
LogP2.89
Rot. Bonds4

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

ethyl (3aR,7aS)-3-oxo-3a-prop-2-enyl-2,4,5,6,7,7a-hexahydro-1H-indene-2-carboxylate (PubChem CID 25131458) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is ethyl (3aR,7aS)-3-oxo-3a-prop-2-enyl-2,4,5,6,7,7a-hexahydro-1H-indene-2-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,7aS)-3-oxo-3a-prop-2-enyl-2,4,5,6,7,7a-hexahydro-1H-indene-2-carboxylate
PubChem CID25131458
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Nameethyl (3aR,7aS)-3-oxo-3a-prop-2-enyl-2,4,5,6,7,7a-hexahydro-1H-indene-2-carboxylate
SMILESC=CC[C@]12CCCC[C@H]1CC(C(=O)OCC)C2=O
InChIInChI=1S/C15H22O3/c1-3-8-15-9-6-5-7-11(15)10-12(13(15)16)14(17)18-4-2/h3,11-12H,1,4-10H2,2H3/t11-,12?,15-/m0/s1
InChIKeyBXQQHLSDPFLRLF-BQELKBSMSA-N
XLogP2.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.89
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 ethyl (3aR,7aS)-3-oxo-3a-prop-2-enyl-2,4,5,6,7,7a-hexahydro-1H-indene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Ethyl 2-oxo-1-(prop-2-en-1-yl)cyclohexane-1-carboxylate
CID 300027
[(1S)-1-[(1S,3aR,7S,7aS)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-1-yl]ethyl] acetate
CID 162933939
Ethyl (R)-1-Allyl-2-oxocyclohexanecarboxylate
CID 11106631
cis-ethyl (1R,2R)-2-methyl-1-(2-methylprop-2-enyl)-5-oxocyclopentane-1-carboxylate
CID 11075059
Ethyl 1-(but-3-en-1-yl)-2-oxocyclohexane-1-carboxylate
CID 13676928
ethyl (3aR,7aS)-3-methylidene-4-oxo-1,2,5,6,7,7a-hexahydroindene-3a-carboxylate
CID 10889491
ethyl (1S)-1-allyl-2-oxo-cyclohexanecarboxylate
CID 11074660
methyl 3-[(2R,5R)-2,5-bis(ethenyl)-1-methylcyclopentyl]-3-oxopropanoate
CID 11160714
ethyl (1R,2S,4R,5R,8R,9S,11R)-2,9-bis(ethenyl)-5-methyl-13-oxotetracyclo[7.4.0.02,11.04,8]tridecane-1-carboxylate
CID 11404697
methyl (3aR,7aR)-2-methylidene-4-oxo-1,3,5,6,7,7a-hexahydroindene-3a-carboxylate
CID 13802425
ethyl (1R,5R)-6-methylidene-2-oxobicyclo[3.2.1]octane-1-carboxylate
CID 15064857
methyl (3aR,7aR)-4-methylidene-3-oxo-1,2,5,6,7,7a-hexahydroindene-3a-carboxylate
CID 15965690

Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,7aS)-3-oxo-3a-prop-2-enyl-2,4,5,6,7,7a-hexahydro-1H-indene-2-carboxylate?
The IUPAC name of ethyl (3aR,7aS)-3-oxo-3a-prop-2-enyl-2,4,5,6,7,7a-hexahydro-1H-indene-2-carboxylate (CID 25131458) is ethyl (3aR,7aS)-3-oxo-3a-prop-2-enyl-2,4,5,6,7,7a-hexahydro-1H-indene-2-carboxylate.
What is the SMILES notation for ethyl (3aR,7aS)-3-oxo-3a-prop-2-enyl-2,4,5,6,7,7a-hexahydro-1H-indene-2-carboxylate?
The canonical SMILES for ethyl (3aR,7aS)-3-oxo-3a-prop-2-enyl-2,4,5,6,7,7a-hexahydro-1H-indene-2-carboxylate is C=CC[C@]12CCCC[C@H]1CC(C(=O)OCC)C2=O.
What is the InChIKey of ethyl (3aR,7aS)-3-oxo-3a-prop-2-enyl-2,4,5,6,7,7a-hexahydro-1H-indene-2-carboxylate?
The InChIKey is BXQQHLSDPFLRLF-BQELKBSMSA-N. The full InChI is InChI=1S/C15H22O3/c1-3-8-15-9-6-5-7-11(15)10-12(13(15)16)14(17)18-4-2/h3,11-12H,1,4-10H2,2H3/t11-,12?,15-/m0/s1.
What are the key properties of ethyl (3aR,7aS)-3-oxo-3a-prop-2-enyl-2,4,5,6,7,7a-hexahydro-1H-indene-2-carboxylate?
ethyl (3aR,7aS)-3-oxo-3a-prop-2-enyl-2,4,5,6,7,7a-hexahydro-1H-indene-2-carboxylate has a molecular weight of 250.34 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,7aS)-3-oxo-3a-prop-2-enyl-2,4,5,6,7,7a-hexahydro-1H-indene-2-carboxylate is sourced from PubChem (CID 25131458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).