methyl (3aS,5R,9S,9aR)-2,2,5-trimethyl-4-oxo-3,3a,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene-9-carboxylate

C16H26O3 — CID 163037433

IUPACmethyl (3aS,5R,9S,9aR)-2,2,5-trimethyl-4-oxo-3,3a,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene-9-carboxylate
SMILESCOC(=O)[C@H]1CCC[C@@H](C)C(=O)[C@H]2CC(C)(C)C[C@@H]12
InChIInChI=1S/C16H26O3/c1-10-6-5-7-11(15(18)19-4)12-8-16(2,3)9-13(12)14(10)17/h10-13H,5-9H2,1-4H3/t10-,11+,12+,13+/m1/s1
InChIKeyOERHBKUTKPVECN-VOAKCMCISA-N
MW266.38 g/mol
LogP3.22
Rot. Bonds1

About methyl (3aS,5R,9S,9aR)-2,2,5-trimethyl-4-oxo-3,3a,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene-9-carboxylate

methyl (3aS,5R,9S,9aR)-2,2,5-trimethyl-4-oxo-3,3a,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene-9-carboxylate (PubChem CID 163037433) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is methyl (3aS,5R,9S,9aR)-2,2,5-trimethyl-4-oxo-3,3a,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene-9-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,5R,9S,9aR)-2,2,5-trimethyl-4-oxo-3,3a,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene-9-carboxylate
PubChem CID163037433
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Namemethyl (3aS,5R,9S,9aR)-2,2,5-trimethyl-4-oxo-3,3a,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene-9-carboxylate
SMILESCOC(=O)[C@H]1CCC[C@@H](C)C(=O)[C@H]2CC(C)(C)C[C@@H]12
InChIInChI=1S/C16H26O3/c1-10-6-5-7-11(15(18)19-4)12-8-16(2,3)9-13(12)14(10)17/h10-13H,5-9H2,1-4H3/t10-,11+,12+,13+/m1/s1
InChIKeyOERHBKUTKPVECN-VOAKCMCISA-N
XLogP3.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (3aS,5R,9S,9aR)-2,2,5-trimethyl-4-oxo-3,3a,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3aS,5R,9S,9aR)-2,2,5-trimethyl-4-oxo-3,3a,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene-9-carboxylate?
The IUPAC name of methyl (3aS,5R,9S,9aR)-2,2,5-trimethyl-4-oxo-3,3a,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene-9-carboxylate (CID 163037433) is methyl (3aS,5R,9S,9aR)-2,2,5-trimethyl-4-oxo-3,3a,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene-9-carboxylate.
What is the SMILES notation for methyl (3aS,5R,9S,9aR)-2,2,5-trimethyl-4-oxo-3,3a,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene-9-carboxylate?
The canonical SMILES for methyl (3aS,5R,9S,9aR)-2,2,5-trimethyl-4-oxo-3,3a,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene-9-carboxylate is COC(=O)[C@H]1CCC[C@@H](C)C(=O)[C@H]2CC(C)(C)C[C@@H]12.
What is the InChIKey of methyl (3aS,5R,9S,9aR)-2,2,5-trimethyl-4-oxo-3,3a,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene-9-carboxylate?
The InChIKey is OERHBKUTKPVECN-VOAKCMCISA-N. The full InChI is InChI=1S/C16H26O3/c1-10-6-5-7-11(15(18)19-4)12-8-16(2,3)9-13(12)14(10)17/h10-13H,5-9H2,1-4H3/t10-,11+,12+,13+/m1/s1.
What are the key properties of methyl (3aS,5R,9S,9aR)-2,2,5-trimethyl-4-oxo-3,3a,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene-9-carboxylate?
methyl (3aS,5R,9S,9aR)-2,2,5-trimethyl-4-oxo-3,3a,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene-9-carboxylate has a molecular weight of 266.38 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,5R,9S,9aR)-2,2,5-trimethyl-4-oxo-3,3a,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene-9-carboxylate is sourced from PubChem (CID 163037433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).