methyl (4aR,4bS,8aS,8bS)-4b-methyl-8-oxo-2,3,4,5,6,7,8a,8b-octahydro-1H-biphenylene-4a-carboxylate

C15H22O3 — CID 10490922

IUPACmethyl (4aR,4bS,8aS,8bS)-4b-methyl-8-oxo-2,3,4,5,6,7,8a,8b-octahydro-1H-biphenylene-4a-carboxylate
SMILESCOC(=O)[C@]12CCCC[C@H]1[C@@H]1C(=O)CCC[C@@]12C
InChIInChI=1S/C15H22O3/c1-14-8-5-7-11(16)12(14)10-6-3-4-9-15(10,14)13(17)18-2/h10,12H,3-9H2,1-2H3/t10-,12+,14-,15-/m0/s1
InChIKeyCONOPPABBMKGPG-FDEJFUCISA-N
MW250.34 g/mol
LogP2.73
Rot. Bonds1

About methyl (4aR,4bS,8aS,8bS)-4b-methyl-8-oxo-2,3,4,5,6,7,8a,8b-octahydro-1H-biphenylene-4a-carboxylate

methyl (4aR,4bS,8aS,8bS)-4b-methyl-8-oxo-2,3,4,5,6,7,8a,8b-octahydro-1H-biphenylene-4a-carboxylate (PubChem CID 10490922) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is methyl (4aR,4bS,8aS,8bS)-4b-methyl-8-oxo-2,3,4,5,6,7,8a,8b-octahydro-1H-biphenylene-4a-carboxylate.

Molecular Properties

Compound Namemethyl (4aR,4bS,8aS,8bS)-4b-methyl-8-oxo-2,3,4,5,6,7,8a,8b-octahydro-1H-biphenylene-4a-carboxylate
PubChem CID10490922
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Namemethyl (4aR,4bS,8aS,8bS)-4b-methyl-8-oxo-2,3,4,5,6,7,8a,8b-octahydro-1H-biphenylene-4a-carboxylate
SMILESCOC(=O)[C@]12CCCC[C@H]1[C@@H]1C(=O)CCC[C@@]12C
InChIInChI=1S/C15H22O3/c1-14-8-5-7-11(16)12(14)10-6-3-4-9-15(10,14)13(17)18-2/h10,12H,3-9H2,1-2H3/t10-,12+,14-,15-/m0/s1
InChIKeyCONOPPABBMKGPG-FDEJFUCISA-N
XLogP2.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (4aR,4bS,8aS,8bS)-4b-methyl-8-oxo-2,3,4,5,6,7,8a,8b-octahydro-1H-biphenylene-4a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4aR,4bS,8aS,8bS)-4b-methyl-8-oxo-2,3,4,5,6,7,8a,8b-octahydro-1H-biphenylene-4a-carboxylate?
The IUPAC name of methyl (4aR,4bS,8aS,8bS)-4b-methyl-8-oxo-2,3,4,5,6,7,8a,8b-octahydro-1H-biphenylene-4a-carboxylate (CID 10490922) is methyl (4aR,4bS,8aS,8bS)-4b-methyl-8-oxo-2,3,4,5,6,7,8a,8b-octahydro-1H-biphenylene-4a-carboxylate.
What is the SMILES notation for methyl (4aR,4bS,8aS,8bS)-4b-methyl-8-oxo-2,3,4,5,6,7,8a,8b-octahydro-1H-biphenylene-4a-carboxylate?
The canonical SMILES for methyl (4aR,4bS,8aS,8bS)-4b-methyl-8-oxo-2,3,4,5,6,7,8a,8b-octahydro-1H-biphenylene-4a-carboxylate is COC(=O)[C@]12CCCC[C@H]1[C@@H]1C(=O)CCC[C@@]12C.
What is the InChIKey of methyl (4aR,4bS,8aS,8bS)-4b-methyl-8-oxo-2,3,4,5,6,7,8a,8b-octahydro-1H-biphenylene-4a-carboxylate?
The InChIKey is CONOPPABBMKGPG-FDEJFUCISA-N. The full InChI is InChI=1S/C15H22O3/c1-14-8-5-7-11(16)12(14)10-6-3-4-9-15(10,14)13(17)18-2/h10,12H,3-9H2,1-2H3/t10-,12+,14-,15-/m0/s1.
What are the key properties of methyl (4aR,4bS,8aS,8bS)-4b-methyl-8-oxo-2,3,4,5,6,7,8a,8b-octahydro-1H-biphenylene-4a-carboxylate?
methyl (4aR,4bS,8aS,8bS)-4b-methyl-8-oxo-2,3,4,5,6,7,8a,8b-octahydro-1H-biphenylene-4a-carboxylate has a molecular weight of 250.34 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aR,4bS,8aS,8bS)-4b-methyl-8-oxo-2,3,4,5,6,7,8a,8b-octahydro-1H-biphenylene-4a-carboxylate is sourced from PubChem (CID 10490922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).