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

C15H22O2 — CID 71720024

IUPAC(1R,2E,6E,10R,11S)-11-(hydroxymethyl)-7,11-dimethylbicyclo[8.1.0]undeca-2,6-diene-3-carbaldehyde
SMILESC/C1=C\CC/C(C=O)=C\[C@@H]2[C@@H](CC1)[C@]2(C)CO
InChIInChI=1S/C15H22O2/c1-11-4-3-5-12(9-16)8-14-13(7-6-11)15(14,2)10-17/h4,8-9,13-14,17H,3,5-7,10H2,1-2H3/b11-4+,12-8+/t13-,14-,15+/m1/s1
InChIKeyXMOWCTRGIZCHKL-RNRSXWQESA-N
MW234.34 g/mol
LogP2.88
Rot. Bonds2

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

(1R,2E,6E,10R,11S)-11-(hydroxymethyl)-7,11-dimethylbicyclo[8.1.0]undeca-2,6-diene-3-carbaldehyde (PubChem CID 71720024) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (1R,2E,6E,10R,11S)-11-(hydroxymethyl)-7,11-dimethylbicyclo[8.1.0]undeca-2,6-diene-3-carbaldehyde.

Molecular Properties

Compound Name(1R,2E,6E,10R,11S)-11-(hydroxymethyl)-7,11-dimethylbicyclo[8.1.0]undeca-2,6-diene-3-carbaldehyde
PubChem CID71720024
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(1R,2E,6E,10R,11S)-11-(hydroxymethyl)-7,11-dimethylbicyclo[8.1.0]undeca-2,6-diene-3-carbaldehyde
SMILESC/C1=C\CC/C(C=O)=C\[C@@H]2[C@@H](CC1)[C@]2(C)CO
InChIInChI=1S/C15H22O2/c1-11-4-3-5-12(9-16)8-14-13(7-6-11)15(14,2)10-17/h4,8-9,13-14,17H,3,5-7,10H2,1-2H3/b11-4+,12-8+/t13-,14-,15+/m1/s1
InChIKeyXMOWCTRGIZCHKL-RNRSXWQESA-N
XLogP2.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Isobicyclogermacral
CID 13818876
Volvalerenal D
CID 46938444
Madolin T
CID 71720025
(1R,2E,6E,10S,11S)-10-hydroxy-7,11-dimethylbicyclo[9.1.0]dodeca-2,6-diene-3-carbaldehyde
CID 10421546
(1S,2E,6E,10S)-7,11,11-trimethylbicyclo[8.1.0]undeca-2,6-diene-3-carbaldehyde
CID 13818877
Isobicyclogermacrenal
CID 73187976
8-Hydroxy-7,11,11-trimethylbicyclo[8.1.0]undeca-2,6-diene-3-carbaldehyde
CID 75244215
11-(Hydroxymethyl)-7,11-dimethylbicyclo[8.1.0]undeca-2,6-diene-3-carbaldehyde
CID 78144675
(1S,2Z,10R,11S)-11-(hydroxymethyl)-11-methyl-7-methylidene-6-oxobicyclo[8.1.0]undec-2-ene-3-carbaldehyde
CID 100974493
(1S,2E,6Z,10R,11S)-11-(hydroxymethyl)-7,11-dimethylbicyclo[8.1.0]undeca-2,6-diene-3-carbaldehyde
CID 101018775
(1R,2E,6Z,10S,11S)-10-hydroxy-7,11-dimethylbicyclo[9.1.0]dodeca-2,6-diene-3-carbaldehyde
CID 101093875
(1S,2E,6Z,10S)-7,11,11-trimethylbicyclo[8.1.0]undeca-2,6-diene-3-carbaldehyde
CID 101676203

Frequently Asked Questions

What is the IUPAC name of (1R,2E,6E,10R,11S)-11-(hydroxymethyl)-7,11-dimethylbicyclo[8.1.0]undeca-2,6-diene-3-carbaldehyde?
The IUPAC name of (1R,2E,6E,10R,11S)-11-(hydroxymethyl)-7,11-dimethylbicyclo[8.1.0]undeca-2,6-diene-3-carbaldehyde (CID 71720024) is (1R,2E,6E,10R,11S)-11-(hydroxymethyl)-7,11-dimethylbicyclo[8.1.0]undeca-2,6-diene-3-carbaldehyde.
What is the SMILES notation for (1R,2E,6E,10R,11S)-11-(hydroxymethyl)-7,11-dimethylbicyclo[8.1.0]undeca-2,6-diene-3-carbaldehyde?
The canonical SMILES for (1R,2E,6E,10R,11S)-11-(hydroxymethyl)-7,11-dimethylbicyclo[8.1.0]undeca-2,6-diene-3-carbaldehyde is C/C1=C\CC/C(C=O)=C\[C@@H]2[C@@H](CC1)[C@]2(C)CO.
What is the InChIKey of (1R,2E,6E,10R,11S)-11-(hydroxymethyl)-7,11-dimethylbicyclo[8.1.0]undeca-2,6-diene-3-carbaldehyde?
The InChIKey is XMOWCTRGIZCHKL-RNRSXWQESA-N. The full InChI is InChI=1S/C15H22O2/c1-11-4-3-5-12(9-16)8-14-13(7-6-11)15(14,2)10-17/h4,8-9,13-14,17H,3,5-7,10H2,1-2H3/b11-4+,12-8+/t13-,14-,15+/m1/s1.
What are the key properties of (1R,2E,6E,10R,11S)-11-(hydroxymethyl)-7,11-dimethylbicyclo[8.1.0]undeca-2,6-diene-3-carbaldehyde?
(1R,2E,6E,10R,11S)-11-(hydroxymethyl)-7,11-dimethylbicyclo[8.1.0]undeca-2,6-diene-3-carbaldehyde has a molecular weight of 234.34 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2E,6E,10R,11S)-11-(hydroxymethyl)-7,11-dimethylbicyclo[8.1.0]undeca-2,6-diene-3-carbaldehyde is sourced from PubChem (CID 71720024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).