methyl 2-[(3aR,7aS)-3-oxo-2,4,7,7a-tetrahydro-1H-inden-3a-yl]acetate

C12H16O3 — CID 12807079

IUPACmethyl 2-[(3aR,7aS)-3-oxo-2,4,7,7a-tetrahydro-1H-inden-3a-yl]acetate
SMILESCOC(=O)C[C@]12CC=CC[C@@H]1CCC2=O
InChIInChI=1S/C12H16O3/c1-15-11(14)8-12-7-3-2-4-9(12)5-6-10(12)13/h2-3,9H,4-8H2,1H3/t9-,12-/m1/s1
InChIKeyURRSXRPDNQFCCP-BXKDBHETSA-N
MW208.26 g/mol
LogP1.87
Rot. Bonds2

About methyl 2-[(3aR,7aS)-3-oxo-2,4,7,7a-tetrahydro-1H-inden-3a-yl]acetate

methyl 2-[(3aR,7aS)-3-oxo-2,4,7,7a-tetrahydro-1H-inden-3a-yl]acetate (PubChem CID 12807079) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is methyl 2-[(3aR,7aS)-3-oxo-2,4,7,7a-tetrahydro-1H-inden-3a-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3aR,7aS)-3-oxo-2,4,7,7a-tetrahydro-1H-inden-3a-yl]acetate
PubChem CID12807079
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Namemethyl 2-[(3aR,7aS)-3-oxo-2,4,7,7a-tetrahydro-1H-inden-3a-yl]acetate
SMILESCOC(=O)C[C@]12CC=CC[C@@H]1CCC2=O
InChIInChI=1S/C12H16O3/c1-15-11(14)8-12-7-3-2-4-9(12)5-6-10(12)13/h2-3,9H,4-8H2,1H3/t9-,12-/m1/s1
InChIKeyURRSXRPDNQFCCP-BXKDBHETSA-N
XLogP1.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-[(3aR,7aS)-3-oxo-2,4,7,7a-tetrahydro-1H-inden-3a-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(-)-Methyl jasmonate
CID 5281929
Methyl 2-(3-Oxo-2-((E)-Pent-2-Enyl)Cyclopentyl)Acetate
CID 5367719
a Methyl jasmonate
CID 5319693
Methyl 3-oxo-2-(pent-2-enyl)cyclopentaneacetate
CID 62388
Methyl epijasmonate
CID 10751624
Methyl (+)-7-isojasmonate
CID 6427970
methyl 2-[(1S,2R)-3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]acetate
CID 12566815
methyl 2-[(1R,2R)-3-oxo-2-pent-2-enylcyclopentyl]acetate
CID 88353
Methyl dl-jasmonate
CID 6428089
Cyclopentaneacetic acid, 3-oxo-2-(2Z)-2-penten-1-yl-, methyl ester, (1R,2S)-rel-
CID 6450295
Oxopentenyl-cyclopentane-octanoic acid
CID 126961123
6-{(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}hexanoate
CID 129900417

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3aR,7aS)-3-oxo-2,4,7,7a-tetrahydro-1H-inden-3a-yl]acetate?
The IUPAC name of methyl 2-[(3aR,7aS)-3-oxo-2,4,7,7a-tetrahydro-1H-inden-3a-yl]acetate (CID 12807079) is methyl 2-[(3aR,7aS)-3-oxo-2,4,7,7a-tetrahydro-1H-inden-3a-yl]acetate.
What is the SMILES notation for methyl 2-[(3aR,7aS)-3-oxo-2,4,7,7a-tetrahydro-1H-inden-3a-yl]acetate?
The canonical SMILES for methyl 2-[(3aR,7aS)-3-oxo-2,4,7,7a-tetrahydro-1H-inden-3a-yl]acetate is COC(=O)C[C@]12CC=CC[C@@H]1CCC2=O.
What is the InChIKey of methyl 2-[(3aR,7aS)-3-oxo-2,4,7,7a-tetrahydro-1H-inden-3a-yl]acetate?
The InChIKey is URRSXRPDNQFCCP-BXKDBHETSA-N. The full InChI is InChI=1S/C12H16O3/c1-15-11(14)8-12-7-3-2-4-9(12)5-6-10(12)13/h2-3,9H,4-8H2,1H3/t9-,12-/m1/s1.
What are the key properties of methyl 2-[(3aR,7aS)-3-oxo-2,4,7,7a-tetrahydro-1H-inden-3a-yl]acetate?
methyl 2-[(3aR,7aS)-3-oxo-2,4,7,7a-tetrahydro-1H-inden-3a-yl]acetate has a molecular weight of 208.26 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3aR,7aS)-3-oxo-2,4,7,7a-tetrahydro-1H-inden-3a-yl]acetate is sourced from PubChem (CID 12807079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).