methyl (3aS,4R,5S,7aR)-7a-methyl-1-oxo-5-propan-2-yl-3,3a,4,5,6,7-hexahydro-2H-indene-4-carboxylate

C15H24O3 — CID 53348585

IUPACmethyl (3aS,4R,5S,7aR)-7a-methyl-1-oxo-5-propan-2-yl-3,3a,4,5,6,7-hexahydro-2H-indene-4-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](C(C)C)CC[C@@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C15H24O3/c1-9(2)10-7-8-15(3)11(5-6-12(15)16)13(10)14(17)18-4/h9-11,13H,5-8H2,1-4H3/t10-,11-,13+,15+/m0/s1
InChIKeyZEZIATZTIOAOHJ-HTTKSJEASA-N
MW252.35 g/mol
LogP2.83
Rot. Bonds2

About methyl (3aS,4R,5S,7aR)-7a-methyl-1-oxo-5-propan-2-yl-3,3a,4,5,6,7-hexahydro-2H-indene-4-carboxylate

methyl (3aS,4R,5S,7aR)-7a-methyl-1-oxo-5-propan-2-yl-3,3a,4,5,6,7-hexahydro-2H-indene-4-carboxylate (PubChem CID 53348585) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is methyl (3aS,4R,5S,7aR)-7a-methyl-1-oxo-5-propan-2-yl-3,3a,4,5,6,7-hexahydro-2H-indene-4-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,4R,5S,7aR)-7a-methyl-1-oxo-5-propan-2-yl-3,3a,4,5,6,7-hexahydro-2H-indene-4-carboxylate
PubChem CID53348585
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Namemethyl (3aS,4R,5S,7aR)-7a-methyl-1-oxo-5-propan-2-yl-3,3a,4,5,6,7-hexahydro-2H-indene-4-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](C(C)C)CC[C@@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C15H24O3/c1-9(2)10-7-8-15(3)11(5-6-12(15)16)13(10)14(17)18-4/h9-11,13H,5-8H2,1-4H3/t10-,11-,13+,15+/m0/s1
InChIKeyZEZIATZTIOAOHJ-HTTKSJEASA-N
XLogP2.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (3aS,4R,5S,7aR)-7a-methyl-1-oxo-5-propan-2-yl-3,3a,4,5,6,7-hexahydro-2H-indene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3aS,4R,5S,7aR)-7a-methyl-1-oxo-5-propan-2-yl-3,3a,4,5,6,7-hexahydro-2H-indene-4-carboxylate?
The IUPAC name of methyl (3aS,4R,5S,7aR)-7a-methyl-1-oxo-5-propan-2-yl-3,3a,4,5,6,7-hexahydro-2H-indene-4-carboxylate (CID 53348585) is methyl (3aS,4R,5S,7aR)-7a-methyl-1-oxo-5-propan-2-yl-3,3a,4,5,6,7-hexahydro-2H-indene-4-carboxylate.
What is the SMILES notation for methyl (3aS,4R,5S,7aR)-7a-methyl-1-oxo-5-propan-2-yl-3,3a,4,5,6,7-hexahydro-2H-indene-4-carboxylate?
The canonical SMILES for methyl (3aS,4R,5S,7aR)-7a-methyl-1-oxo-5-propan-2-yl-3,3a,4,5,6,7-hexahydro-2H-indene-4-carboxylate is COC(=O)[C@@H]1[C@H](C(C)C)CC[C@@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of methyl (3aS,4R,5S,7aR)-7a-methyl-1-oxo-5-propan-2-yl-3,3a,4,5,6,7-hexahydro-2H-indene-4-carboxylate?
The InChIKey is ZEZIATZTIOAOHJ-HTTKSJEASA-N. The full InChI is InChI=1S/C15H24O3/c1-9(2)10-7-8-15(3)11(5-6-12(15)16)13(10)14(17)18-4/h9-11,13H,5-8H2,1-4H3/t10-,11-,13+,15+/m0/s1.
What are the key properties of methyl (3aS,4R,5S,7aR)-7a-methyl-1-oxo-5-propan-2-yl-3,3a,4,5,6,7-hexahydro-2H-indene-4-carboxylate?
methyl (3aS,4R,5S,7aR)-7a-methyl-1-oxo-5-propan-2-yl-3,3a,4,5,6,7-hexahydro-2H-indene-4-carboxylate has a molecular weight of 252.35 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,4R,5S,7aR)-7a-methyl-1-oxo-5-propan-2-yl-3,3a,4,5,6,7-hexahydro-2H-indene-4-carboxylate is sourced from PubChem (CID 53348585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).