methyl (3aR,4R,7aS)-4-methoxy-1-oxo-7,7a-dihydro-4H-indene-3a-carboxylate

C12H14O4 — CID 11557612

IUPACmethyl (3aR,4R,7aS)-4-methoxy-1-oxo-7,7a-dihydro-4H-indene-3a-carboxylate
SMILESCOC(=O)[C@]12C=CC(=O)[C@H]1CC=C[C@H]2OC
InChIInChI=1S/C12H14O4/c1-15-10-5-3-4-8-9(13)6-7-12(8,10)11(14)16-2/h3,5-8,10H,4H2,1-2H3/t8-,10-,12-/m1/s1
InChIKeyDEUBZBAQBDDIKZ-HLUHBDAQSA-N
MW222.24 g/mol
LogP0.88
Rot. Bonds2

About methyl (3aR,4R,7aS)-4-methoxy-1-oxo-7,7a-dihydro-4H-indene-3a-carboxylate

methyl (3aR,4R,7aS)-4-methoxy-1-oxo-7,7a-dihydro-4H-indene-3a-carboxylate (PubChem CID 11557612) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is methyl (3aR,4R,7aS)-4-methoxy-1-oxo-7,7a-dihydro-4H-indene-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,4R,7aS)-4-methoxy-1-oxo-7,7a-dihydro-4H-indene-3a-carboxylate
PubChem CID11557612
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Namemethyl (3aR,4R,7aS)-4-methoxy-1-oxo-7,7a-dihydro-4H-indene-3a-carboxylate
SMILESCOC(=O)[C@]12C=CC(=O)[C@H]1CC=C[C@H]2OC
InChIInChI=1S/C12H14O4/c1-15-10-5-3-4-8-9(13)6-7-12(8,10)11(14)16-2/h3,5-8,10H,4H2,1-2H3/t8-,10-,12-/m1/s1
InChIKeyDEUBZBAQBDDIKZ-HLUHBDAQSA-N
XLogP0.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (3aR,4R,7aS)-4-methoxy-1-oxo-7,7a-dihydro-4H-indene-3a-carboxylate with MolForge

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Related Compounds

methyl (3aS,4S)-1-oxo-4-phenyl-7,7a-dihydro-4H-indene-3a-carboxylate
CID 138975739
methyl (13S,14S)-3-methoxy-17-oxo-7,8,12,13-tetrahydro-6H-cyclopenta[a]phenanthrene-14-carboxylate
CID 134977395
methyl 2-oxo-6-sulfanylcyclohex-3-ene-1-carboxylate
CID 145293977
methyl (1S,4R,4aR,8aR)-4-acetyloxy-1-hydroxy-7-oxo-1,4,8,8a-tetrahydronaphthalene-4a-carboxylate
CID 101385492
trimethyl (2S,6S)-6-phenylcyclohex-4-ene-1,1,2-tricarboxylate
CID 10471938
methyl 6-fluoro-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate
CID 20715396
methyl (1S,4R,8S,9S)-10,12-dioxotricyclo[6.2.2.04,9]dodec-5-ene-9-carboxylate
CID 102356416
8-methoxy-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 15849263
methyl (4S,4aR,8aR)-3-methyl-5,8-dioxo-4-(2-phenylmethoxyethyl)-4,8a-dihydro-1H-naphthalene-4a-carboxylate
CID 12605549
methyl 8-oxobicyclo[3.2.1]oct-2-ene-1-carboxylate
CID 91089230
methyl (3S,3aS,6aS)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-carboxylate
CID 102120158
methyl (1S,6R)-1-cyano-6-phenylcyclohex-3-ene-1-carboxylate
CID 11207214

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,4R,7aS)-4-methoxy-1-oxo-7,7a-dihydro-4H-indene-3a-carboxylate?
The IUPAC name of methyl (3aR,4R,7aS)-4-methoxy-1-oxo-7,7a-dihydro-4H-indene-3a-carboxylate (CID 11557612) is methyl (3aR,4R,7aS)-4-methoxy-1-oxo-7,7a-dihydro-4H-indene-3a-carboxylate.
What is the SMILES notation for methyl (3aR,4R,7aS)-4-methoxy-1-oxo-7,7a-dihydro-4H-indene-3a-carboxylate?
The canonical SMILES for methyl (3aR,4R,7aS)-4-methoxy-1-oxo-7,7a-dihydro-4H-indene-3a-carboxylate is COC(=O)[C@]12C=CC(=O)[C@H]1CC=C[C@H]2OC.
What is the InChIKey of methyl (3aR,4R,7aS)-4-methoxy-1-oxo-7,7a-dihydro-4H-indene-3a-carboxylate?
The InChIKey is DEUBZBAQBDDIKZ-HLUHBDAQSA-N. The full InChI is InChI=1S/C12H14O4/c1-15-10-5-3-4-8-9(13)6-7-12(8,10)11(14)16-2/h3,5-8,10H,4H2,1-2H3/t8-,10-,12-/m1/s1.
What are the key properties of methyl (3aR,4R,7aS)-4-methoxy-1-oxo-7,7a-dihydro-4H-indene-3a-carboxylate?
methyl (3aR,4R,7aS)-4-methoxy-1-oxo-7,7a-dihydro-4H-indene-3a-carboxylate has a molecular weight of 222.24 g/mol, XLogP of 0.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,4R,7aS)-4-methoxy-1-oxo-7,7a-dihydro-4H-indene-3a-carboxylate is sourced from PubChem (CID 11557612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).