methyl (1S,4R,5S,8S)-4-ethyl-3-methylidene-11-oxotricyclo[6.2.1.01,5]undecane-8-carboxylate

C16H22O3 — CID 10515628

IUPACmethyl (1S,4R,5S,8S)-4-ethyl-3-methylidene-11-oxotricyclo[6.2.1.01,5]undecane-8-carboxylate
SMILESC=C1C[C@@]23CC[C@@](C(=O)OC)(CC[C@H]2[C@H]1CC)C3=O
InChIInChI=1S/C16H22O3/c1-4-11-10(2)9-16-8-7-15(13(16)17,14(18)19-3)6-5-12(11)16/h11-12H,2,4-9H2,1,3H3/t11-,12-,15-,16-/m0/s1
InChIKeyBWIJJIZTDOKVJG-APYUEPQZSA-N
MW262.35 g/mol
LogP2.89
Rot. Bonds2

About methyl (1S,4R,5S,8S)-4-ethyl-3-methylidene-11-oxotricyclo[6.2.1.01,5]undecane-8-carboxylate

methyl (1S,4R,5S,8S)-4-ethyl-3-methylidene-11-oxotricyclo[6.2.1.01,5]undecane-8-carboxylate (PubChem CID 10515628) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is methyl (1S,4R,5S,8S)-4-ethyl-3-methylidene-11-oxotricyclo[6.2.1.01,5]undecane-8-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4R,5S,8S)-4-ethyl-3-methylidene-11-oxotricyclo[6.2.1.01,5]undecane-8-carboxylate
PubChem CID10515628
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Namemethyl (1S,4R,5S,8S)-4-ethyl-3-methylidene-11-oxotricyclo[6.2.1.01,5]undecane-8-carboxylate
SMILESC=C1C[C@@]23CC[C@@](C(=O)OC)(CC[C@H]2[C@H]1CC)C3=O
InChIInChI=1S/C16H22O3/c1-4-11-10(2)9-16-8-7-15(13(16)17,14(18)19-3)6-5-12(11)16/h11-12H,2,4-9H2,1,3H3/t11-,12-,15-,16-/m0/s1
InChIKeyBWIJJIZTDOKVJG-APYUEPQZSA-N
XLogP2.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,4R,5S,8S)-4-ethyl-3-methylidene-11-oxotricyclo[6.2.1.01,5]undecane-8-carboxylate?
The IUPAC name of methyl (1S,4R,5S,8S)-4-ethyl-3-methylidene-11-oxotricyclo[6.2.1.01,5]undecane-8-carboxylate (CID 10515628) is methyl (1S,4R,5S,8S)-4-ethyl-3-methylidene-11-oxotricyclo[6.2.1.01,5]undecane-8-carboxylate.
What is the SMILES notation for methyl (1S,4R,5S,8S)-4-ethyl-3-methylidene-11-oxotricyclo[6.2.1.01,5]undecane-8-carboxylate?
The canonical SMILES for methyl (1S,4R,5S,8S)-4-ethyl-3-methylidene-11-oxotricyclo[6.2.1.01,5]undecane-8-carboxylate is C=C1C[C@@]23CC[C@@](C(=O)OC)(CC[C@H]2[C@H]1CC)C3=O.
What is the InChIKey of methyl (1S,4R,5S,8S)-4-ethyl-3-methylidene-11-oxotricyclo[6.2.1.01,5]undecane-8-carboxylate?
The InChIKey is BWIJJIZTDOKVJG-APYUEPQZSA-N. The full InChI is InChI=1S/C16H22O3/c1-4-11-10(2)9-16-8-7-15(13(16)17,14(18)19-3)6-5-12(11)16/h11-12H,2,4-9H2,1,3H3/t11-,12-,15-,16-/m0/s1.
What are the key properties of methyl (1S,4R,5S,8S)-4-ethyl-3-methylidene-11-oxotricyclo[6.2.1.01,5]undecane-8-carboxylate?
methyl (1S,4R,5S,8S)-4-ethyl-3-methylidene-11-oxotricyclo[6.2.1.01,5]undecane-8-carboxylate has a molecular weight of 262.35 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 (1S,4R,5S,8S)-4-ethyl-3-methylidene-11-oxotricyclo[6.2.1.01,5]undecane-8-carboxylate is sourced from PubChem (CID 10515628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).