methyl 5-methoxy-7-oxo-2,3,4,7a-tetrahydro-1H-indene-3a-carboxylate

C12H16O4 — CID 15022262

IUPACmethyl 5-methoxy-7-oxo-2,3,4,7a-tetrahydro-1H-indene-3a-carboxylate
SMILESCOC(=O)C12CCCC1C(=O)C=C(OC)C2
InChIInChI=1S/C12H16O4/c1-15-8-6-10(13)9-4-3-5-12(9,7-8)11(14)16-2/h6,9H,3-5,7H2,1-2H3
InChIKeyYYTBLGCSCPDARM-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.45
Rot. Bonds2

About methyl 5-methoxy-7-oxo-2,3,4,7a-tetrahydro-1H-indene-3a-carboxylate

methyl 5-methoxy-7-oxo-2,3,4,7a-tetrahydro-1H-indene-3a-carboxylate (PubChem CID 15022262) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is methyl 5-methoxy-7-oxo-2,3,4,7a-tetrahydro-1H-indene-3a-carboxylate.

Molecular Properties

Compound Namemethyl 5-methoxy-7-oxo-2,3,4,7a-tetrahydro-1H-indene-3a-carboxylate
PubChem CID15022262
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Namemethyl 5-methoxy-7-oxo-2,3,4,7a-tetrahydro-1H-indene-3a-carboxylate
SMILESCOC(=O)C12CCCC1C(=O)C=C(OC)C2
InChIInChI=1S/C12H16O4/c1-15-8-6-10(13)9-4-3-5-12(9,7-8)11(14)16-2/h6,9H,3-5,7H2,1-2H3
InChIKeyYYTBLGCSCPDARM-UHFFFAOYSA-N
XLogP1.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-methoxy-7-oxo-2,3,4,7a-tetrahydro-1H-indene-3a-carboxylate?
The IUPAC name of methyl 5-methoxy-7-oxo-2,3,4,7a-tetrahydro-1H-indene-3a-carboxylate (CID 15022262) is methyl 5-methoxy-7-oxo-2,3,4,7a-tetrahydro-1H-indene-3a-carboxylate.
What is the SMILES notation for methyl 5-methoxy-7-oxo-2,3,4,7a-tetrahydro-1H-indene-3a-carboxylate?
The canonical SMILES for methyl 5-methoxy-7-oxo-2,3,4,7a-tetrahydro-1H-indene-3a-carboxylate is COC(=O)C12CCCC1C(=O)C=C(OC)C2.
What is the InChIKey of methyl 5-methoxy-7-oxo-2,3,4,7a-tetrahydro-1H-indene-3a-carboxylate?
The InChIKey is YYTBLGCSCPDARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-15-8-6-10(13)9-4-3-5-12(9,7-8)11(14)16-2/h6,9H,3-5,7H2,1-2H3.
What are the key properties of methyl 5-methoxy-7-oxo-2,3,4,7a-tetrahydro-1H-indene-3a-carboxylate?
methyl 5-methoxy-7-oxo-2,3,4,7a-tetrahydro-1H-indene-3a-carboxylate has a molecular weight of 224.26 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methoxy-7-oxo-2,3,4,7a-tetrahydro-1H-indene-3a-carboxylate is sourced from PubChem (CID 15022262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).