methyl (1S,2R,6R,11R)-12-oxotetracyclo[7.3.1.02,7.06,11]tridecane-4-carboxylate

C15H20O3 — CID 22836802

IUPACmethyl (1S,2R,6R,11R)-12-oxotetracyclo[7.3.1.02,7.06,11]tridecane-4-carboxylate
SMILESCOC(=O)C1C[C@@H]2C3CC4C[C@@H]2C(=O)[C@H](C4)[C@@H]3C1
InChIInChI=1S/C15H20O3/c1-18-15(17)8-5-10-9-2-7-3-12(10)14(16)13(4-7)11(9)6-8/h7-13H,2-6H2,1H3/t7?,8?,9?,10-,11-,12-,13+/m1/s1
InChIKeyVQPQYKABGKFZPA-BGHOGOAXSA-N
MW248.32 g/mol
LogP2.05
Rot. Bonds1

About methyl (1S,2R,6R,11R)-12-oxotetracyclo[7.3.1.02,7.06,11]tridecane-4-carboxylate

methyl (1S,2R,6R,11R)-12-oxotetracyclo[7.3.1.02,7.06,11]tridecane-4-carboxylate (PubChem CID 22836802) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is methyl (1S,2R,6R,11R)-12-oxotetracyclo[7.3.1.02,7.06,11]tridecane-4-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,6R,11R)-12-oxotetracyclo[7.3.1.02,7.06,11]tridecane-4-carboxylate
PubChem CID22836802
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Namemethyl (1S,2R,6R,11R)-12-oxotetracyclo[7.3.1.02,7.06,11]tridecane-4-carboxylate
SMILESCOC(=O)C1C[C@@H]2C3CC4C[C@@H]2C(=O)[C@H](C4)[C@@H]3C1
InChIInChI=1S/C15H20O3/c1-18-15(17)8-5-10-9-2-7-3-12(10)14(16)13(4-7)11(9)6-8/h7-13H,2-6H2,1H3/t7?,8?,9?,10-,11-,12-,13+/m1/s1
InChIKeyVQPQYKABGKFZPA-BGHOGOAXSA-N
XLogP2.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (1S,2R,6R,11R)-12-oxotetracyclo[7.3.1.02,7.06,11]tridecane-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,6R,11R)-12-oxotetracyclo[7.3.1.02,7.06,11]tridecane-4-carboxylate?
The IUPAC name of methyl (1S,2R,6R,11R)-12-oxotetracyclo[7.3.1.02,7.06,11]tridecane-4-carboxylate (CID 22836802) is methyl (1S,2R,6R,11R)-12-oxotetracyclo[7.3.1.02,7.06,11]tridecane-4-carboxylate.
What is the SMILES notation for methyl (1S,2R,6R,11R)-12-oxotetracyclo[7.3.1.02,7.06,11]tridecane-4-carboxylate?
The canonical SMILES for methyl (1S,2R,6R,11R)-12-oxotetracyclo[7.3.1.02,7.06,11]tridecane-4-carboxylate is COC(=O)C1C[C@@H]2C3CC4C[C@@H]2C(=O)[C@H](C4)[C@@H]3C1.
What is the InChIKey of methyl (1S,2R,6R,11R)-12-oxotetracyclo[7.3.1.02,7.06,11]tridecane-4-carboxylate?
The InChIKey is VQPQYKABGKFZPA-BGHOGOAXSA-N. The full InChI is InChI=1S/C15H20O3/c1-18-15(17)8-5-10-9-2-7-3-12(10)14(16)13(4-7)11(9)6-8/h7-13H,2-6H2,1H3/t7?,8?,9?,10-,11-,12-,13+/m1/s1.
What are the key properties of methyl (1S,2R,6R,11R)-12-oxotetracyclo[7.3.1.02,7.06,11]tridecane-4-carboxylate?
methyl (1S,2R,6R,11R)-12-oxotetracyclo[7.3.1.02,7.06,11]tridecane-4-carboxylate has a molecular weight of 248.32 g/mol, XLogP of 2.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,6R,11R)-12-oxotetracyclo[7.3.1.02,7.06,11]tridecane-4-carboxylate is sourced from PubChem (CID 22836802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).