methyl (3aR,7aR)-7a-ethyl-1-methyl-6-oxo-3,4,5,7-tetrahydroindene-3a-carboxylate

C14H20O3 — CID 134922517

IUPACmethyl (3aR,7aR)-7a-ethyl-1-methyl-6-oxo-3,4,5,7-tetrahydroindene-3a-carboxylate
SMILESCC[C@]12CC(=O)CC[C@@]1(C(=O)OC)CC=C2C
InChIInChI=1S/C14H20O3/c1-4-13-9-11(15)6-8-14(13,12(16)17-3)7-5-10(13)2/h5H,4,6-9H2,1-3H3/t13-,14-/m1/s1
InChIKeyAZDGBKFAAQMLRT-ZIAGYGMSSA-N
MW236.31 g/mol
LogP2.65
Rot. Bonds2

About methyl (3aR,7aR)-7a-ethyl-1-methyl-6-oxo-3,4,5,7-tetrahydroindene-3a-carboxylate

methyl (3aR,7aR)-7a-ethyl-1-methyl-6-oxo-3,4,5,7-tetrahydroindene-3a-carboxylate (PubChem CID 134922517) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is methyl (3aR,7aR)-7a-ethyl-1-methyl-6-oxo-3,4,5,7-tetrahydroindene-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,7aR)-7a-ethyl-1-methyl-6-oxo-3,4,5,7-tetrahydroindene-3a-carboxylate
PubChem CID134922517
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Namemethyl (3aR,7aR)-7a-ethyl-1-methyl-6-oxo-3,4,5,7-tetrahydroindene-3a-carboxylate
SMILESCC[C@]12CC(=O)CC[C@@]1(C(=O)OC)CC=C2C
InChIInChI=1S/C14H20O3/c1-4-13-9-11(15)6-8-14(13,12(16)17-3)7-5-10(13)2/h5H,4,6-9H2,1-3H3/t13-,14-/m1/s1
InChIKeyAZDGBKFAAQMLRT-ZIAGYGMSSA-N
XLogP2.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (3aR,7aR)-7a-ethyl-1-methyl-6-oxo-3,4,5,7-tetrahydroindene-3a-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Methyl 2-methyl-4-oxo-6-pentylcyclohex-2-ene-1-carboxylate
CID 4420786
fluoro (3R)-3-(7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl)butanoate
CID 144643280
Noreremophilane
CID 11424883
Ethyl 7-methyl-9-oxospiro[4.5]dec-7-ene-6-carboxylate
CID 68724534
methyl 2-[2-methyl-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate
CID 151386030
methyl (3aR,7aR)-1-methyl-6-oxo-4,5,7,7a-tetrahydro-3H-indene-3a-carboxylate
CID 9990629
methyl 4,4-dimethyl-7-oxo-2,3,5,6-tetrahydro-1H-naphthalene-4a-carboxylate
CID 11149068
methyl (4aS,6S)-4,4-dimethyl-7-oxo-6-prop-2-enyl-2,3,5,6-tetrahydro-1H-naphthalene-4a-carboxylate
CID 11323369
methyl (4aS,6R)-4,4-dimethyl-7-oxo-6-prop-2-enyl-2,3,5,6-tetrahydro-1H-naphthalene-4a-carboxylate
CID 11737477
methyl (3aR,4R,8aR)-7,8a-dimethyl-1-oxo-2,3,3a,4,5,8-hexahydroazulene-4-carboxylate
CID 12169718
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
7-methylene-3,4,5,6-tetrahydro-2H-indene-3a-carboxylic acid methyl ester
CID 13479340

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,7aR)-7a-ethyl-1-methyl-6-oxo-3,4,5,7-tetrahydroindene-3a-carboxylate?
The IUPAC name of methyl (3aR,7aR)-7a-ethyl-1-methyl-6-oxo-3,4,5,7-tetrahydroindene-3a-carboxylate (CID 134922517) is methyl (3aR,7aR)-7a-ethyl-1-methyl-6-oxo-3,4,5,7-tetrahydroindene-3a-carboxylate.
What is the SMILES notation for methyl (3aR,7aR)-7a-ethyl-1-methyl-6-oxo-3,4,5,7-tetrahydroindene-3a-carboxylate?
The canonical SMILES for methyl (3aR,7aR)-7a-ethyl-1-methyl-6-oxo-3,4,5,7-tetrahydroindene-3a-carboxylate is CC[C@]12CC(=O)CC[C@@]1(C(=O)OC)CC=C2C.
What is the InChIKey of methyl (3aR,7aR)-7a-ethyl-1-methyl-6-oxo-3,4,5,7-tetrahydroindene-3a-carboxylate?
The InChIKey is AZDGBKFAAQMLRT-ZIAGYGMSSA-N. The full InChI is InChI=1S/C14H20O3/c1-4-13-9-11(15)6-8-14(13,12(16)17-3)7-5-10(13)2/h5H,4,6-9H2,1-3H3/t13-,14-/m1/s1.
What are the key properties of methyl (3aR,7aR)-7a-ethyl-1-methyl-6-oxo-3,4,5,7-tetrahydroindene-3a-carboxylate?
methyl (3aR,7aR)-7a-ethyl-1-methyl-6-oxo-3,4,5,7-tetrahydroindene-3a-carboxylate has a molecular weight of 236.31 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,7aR)-7a-ethyl-1-methyl-6-oxo-3,4,5,7-tetrahydroindene-3a-carboxylate is sourced from PubChem (CID 134922517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).