methyl (1R,2E,6E,10R,11S)-3-formyl-7,11-dimethylbicyclo[8.1.0]undeca-2,6-diene-11-carboxylate

C16H22O3 — CID 71665735

IUPACmethyl (1R,2E,6E,10R,11S)-3-formyl-7,11-dimethylbicyclo[8.1.0]undeca-2,6-diene-11-carboxylate
SMILESCOC(=O)[C@]1(C)[C@@H]2/C=C(/C=O)CC/C=C(\C)CC[C@H]21
InChIInChI=1S/C16H22O3/c1-11-5-4-6-12(10-17)9-14-13(8-7-11)16(14,2)15(18)19-3/h5,9-10,13-14H,4,6-8H2,1-3H3/b11-5+,12-9+/t13-,14-,16+/m1/s1
InChIKeyNRZFMXMBODNUGB-ZTFMBOIGSA-N
MW262.35 g/mol
LogP3.06
Rot. Bonds2

About methyl (1R,2E,6E,10R,11S)-3-formyl-7,11-dimethylbicyclo[8.1.0]undeca-2,6-diene-11-carboxylate

methyl (1R,2E,6E,10R,11S)-3-formyl-7,11-dimethylbicyclo[8.1.0]undeca-2,6-diene-11-carboxylate (PubChem CID 71665735) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is methyl (1R,2E,6E,10R,11S)-3-formyl-7,11-dimethylbicyclo[8.1.0]undeca-2,6-diene-11-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2E,6E,10R,11S)-3-formyl-7,11-dimethylbicyclo[8.1.0]undeca-2,6-diene-11-carboxylate
PubChem CID71665735
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Namemethyl (1R,2E,6E,10R,11S)-3-formyl-7,11-dimethylbicyclo[8.1.0]undeca-2,6-diene-11-carboxylate
SMILESCOC(=O)[C@]1(C)[C@@H]2/C=C(/C=O)CC/C=C(\C)CC[C@H]21
InChIInChI=1S/C16H22O3/c1-11-5-4-6-12(10-17)9-14-13(8-7-11)16(14,2)15(18)19-3/h5,9-10,13-14H,4,6-8H2,1-3H3/b11-5+,12-9+/t13-,14-,16+/m1/s1
InChIKeyNRZFMXMBODNUGB-ZTFMBOIGSA-N
XLogP3.06
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 ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2E,6E,10R,11S)-3-formyl-7,11-dimethylbicyclo[8.1.0]undeca-2,6-diene-11-carboxylate?
The IUPAC name of methyl (1R,2E,6E,10R,11S)-3-formyl-7,11-dimethylbicyclo[8.1.0]undeca-2,6-diene-11-carboxylate (CID 71665735) is methyl (1R,2E,6E,10R,11S)-3-formyl-7,11-dimethylbicyclo[8.1.0]undeca-2,6-diene-11-carboxylate.
What is the SMILES notation for methyl (1R,2E,6E,10R,11S)-3-formyl-7,11-dimethylbicyclo[8.1.0]undeca-2,6-diene-11-carboxylate?
The canonical SMILES for methyl (1R,2E,6E,10R,11S)-3-formyl-7,11-dimethylbicyclo[8.1.0]undeca-2,6-diene-11-carboxylate is COC(=O)[C@]1(C)[C@@H]2/C=C(/C=O)CC/C=C(\C)CC[C@H]21.
What is the InChIKey of methyl (1R,2E,6E,10R,11S)-3-formyl-7,11-dimethylbicyclo[8.1.0]undeca-2,6-diene-11-carboxylate?
The InChIKey is NRZFMXMBODNUGB-ZTFMBOIGSA-N. The full InChI is InChI=1S/C16H22O3/c1-11-5-4-6-12(10-17)9-14-13(8-7-11)16(14,2)15(18)19-3/h5,9-10,13-14H,4,6-8H2,1-3H3/b11-5+,12-9+/t13-,14-,16+/m1/s1.
What are the key properties of methyl (1R,2E,6E,10R,11S)-3-formyl-7,11-dimethylbicyclo[8.1.0]undeca-2,6-diene-11-carboxylate?
methyl (1R,2E,6E,10R,11S)-3-formyl-7,11-dimethylbicyclo[8.1.0]undeca-2,6-diene-11-carboxylate has a molecular weight of 262.35 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2E,6E,10R,11S)-3-formyl-7,11-dimethylbicyclo[8.1.0]undeca-2,6-diene-11-carboxylate is sourced from PubChem (CID 71665735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).