(1S,2S,5S,8R)-2,5,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carbaldehyde

C15H22O — CID 163038345

IUPAC(1S,2S,5S,8R)-2,5,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carbaldehyde
SMILESC[C@H]1CC[C@]2(C)C(C=O)=C[C@@]3(C)CCC[C@]132
InChIInChI=1S/C15H22O/c1-11-5-8-14(3)12(10-16)9-13(2)6-4-7-15(11,13)14/h9-11H,4-8H2,1-3H3/t11-,13+,14+,15-/m0/s1
InChIKeyJATAJKGJNRBDBZ-MYPMTAMASA-N
MW218.34 g/mol
LogP3.74
Rot. Bonds1

About (1S,2S,5S,8R)-2,5,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carbaldehyde

(1S,2S,5S,8R)-2,5,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carbaldehyde (PubChem CID 163038345) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is (1S,2S,5S,8R)-2,5,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carbaldehyde.

Molecular Properties

Compound Name(1S,2S,5S,8R)-2,5,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carbaldehyde
PubChem CID163038345
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name(1S,2S,5S,8R)-2,5,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carbaldehyde
SMILESC[C@H]1CC[C@]2(C)C(C=O)=C[C@@]3(C)CCC[C@]132
InChIInChI=1S/C15H22O/c1-11-5-8-14(3)12(10-16)9-13(2)6-4-7-15(11,13)14/h9-11H,4-8H2,1-3H3/t11-,13+,14+,15-/m0/s1
InChIKeyJATAJKGJNRBDBZ-MYPMTAMASA-N
XLogP3.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S,8R)-2,5,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carbaldehyde?
The IUPAC name of (1S,2S,5S,8R)-2,5,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carbaldehyde (CID 163038345) is (1S,2S,5S,8R)-2,5,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carbaldehyde.
What is the SMILES notation for (1S,2S,5S,8R)-2,5,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carbaldehyde?
The canonical SMILES for (1S,2S,5S,8R)-2,5,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carbaldehyde is C[C@H]1CC[C@]2(C)C(C=O)=C[C@@]3(C)CCC[C@]132.
What is the InChIKey of (1S,2S,5S,8R)-2,5,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carbaldehyde?
The InChIKey is JATAJKGJNRBDBZ-MYPMTAMASA-N. The full InChI is InChI=1S/C15H22O/c1-11-5-8-14(3)12(10-16)9-13(2)6-4-7-15(11,13)14/h9-11H,4-8H2,1-3H3/t11-,13+,14+,15-/m0/s1.
What are the key properties of (1S,2S,5S,8R)-2,5,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carbaldehyde?
(1S,2S,5S,8R)-2,5,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carbaldehyde has a molecular weight of 218.34 g/mol, XLogP of 3.74, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S,8R)-2,5,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carbaldehyde is sourced from PubChem (CID 163038345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).