methyl (3aR,7aS)-1-methyl-6-oxo-7a-propan-2-yl-3,4,5,7-tetrahydroindene-3a-carboxylate

C15H22O3 — CID 134922535

IUPACmethyl (3aR,7aS)-1-methyl-6-oxo-7a-propan-2-yl-3,4,5,7-tetrahydroindene-3a-carboxylate
SMILESCOC(=O)[C@]12CC=C(C)[C@@]1(C(C)C)CC(=O)CC2
InChIInChI=1S/C15H22O3/c1-10(2)15-9-12(16)6-8-14(15,13(17)18-4)7-5-11(15)3/h5,10H,6-9H2,1-4H3/t14-,15+/m1/s1
InChIKeyVIGMYZKCUWEXFW-CABCVRRESA-N
MW250.34 g/mol
LogP2.89
Rot. Bonds2

About methyl (3aR,7aS)-1-methyl-6-oxo-7a-propan-2-yl-3,4,5,7-tetrahydroindene-3a-carboxylate

methyl (3aR,7aS)-1-methyl-6-oxo-7a-propan-2-yl-3,4,5,7-tetrahydroindene-3a-carboxylate (PubChem CID 134922535) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is methyl (3aR,7aS)-1-methyl-6-oxo-7a-propan-2-yl-3,4,5,7-tetrahydroindene-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,7aS)-1-methyl-6-oxo-7a-propan-2-yl-3,4,5,7-tetrahydroindene-3a-carboxylate
PubChem CID134922535
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Namemethyl (3aR,7aS)-1-methyl-6-oxo-7a-propan-2-yl-3,4,5,7-tetrahydroindene-3a-carboxylate
SMILESCOC(=O)[C@]12CC=C(C)[C@@]1(C(C)C)CC(=O)CC2
InChIInChI=1S/C15H22O3/c1-10(2)15-9-12(16)6-8-14(15,13(17)18-4)7-5-11(15)3/h5,10H,6-9H2,1-4H3/t14-,15+/m1/s1
InChIKeyVIGMYZKCUWEXFW-CABCVRRESA-N
XLogP2.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3aR,7aS)-1-methyl-6-oxo-7a-propan-2-yl-3,4,5,7-tetrahydroindene-3a-carboxylate?
The IUPAC name of methyl (3aR,7aS)-1-methyl-6-oxo-7a-propan-2-yl-3,4,5,7-tetrahydroindene-3a-carboxylate (CID 134922535) is methyl (3aR,7aS)-1-methyl-6-oxo-7a-propan-2-yl-3,4,5,7-tetrahydroindene-3a-carboxylate.
What is the SMILES notation for methyl (3aR,7aS)-1-methyl-6-oxo-7a-propan-2-yl-3,4,5,7-tetrahydroindene-3a-carboxylate?
The canonical SMILES for methyl (3aR,7aS)-1-methyl-6-oxo-7a-propan-2-yl-3,4,5,7-tetrahydroindene-3a-carboxylate is COC(=O)[C@]12CC=C(C)[C@@]1(C(C)C)CC(=O)CC2.
What is the InChIKey of methyl (3aR,7aS)-1-methyl-6-oxo-7a-propan-2-yl-3,4,5,7-tetrahydroindene-3a-carboxylate?
The InChIKey is VIGMYZKCUWEXFW-CABCVRRESA-N. The full InChI is InChI=1S/C15H22O3/c1-10(2)15-9-12(16)6-8-14(15,13(17)18-4)7-5-11(15)3/h5,10H,6-9H2,1-4H3/t14-,15+/m1/s1.
What are the key properties of methyl (3aR,7aS)-1-methyl-6-oxo-7a-propan-2-yl-3,4,5,7-tetrahydroindene-3a-carboxylate?
methyl (3aR,7aS)-1-methyl-6-oxo-7a-propan-2-yl-3,4,5,7-tetrahydroindene-3a-carboxylate has a molecular weight of 250.34 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,7aS)-1-methyl-6-oxo-7a-propan-2-yl-3,4,5,7-tetrahydroindene-3a-carboxylate is sourced from PubChem (CID 134922535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).