(1S,2S,5S,7R,8R)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undecane-2-carbaldehyde

C16H26O — CID 57060640

IUPAC(1S,2S,5S,7R,8R)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undecane-2-carbaldehyde
SMILESC[C@@H]1CC[C@]23C[C@H]1C(C)(C)[C@@H]2CC[C@]3(C)C=O
InChIInChI=1S/C16H26O/c1-11-5-8-16-9-12(11)14(2,3)13(16)6-7-15(16,4)10-17/h10-13H,5-9H2,1-4H3/t11-,12-,13+,15-,16+/m1/s1
InChIKeyVLPBLKKZCRRKKU-QUEVPRLRSA-N
MW234.38 g/mol
LogP4.06
Rot. Bonds1

About (1S,2S,5S,7R,8R)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undecane-2-carbaldehyde

(1S,2S,5S,7R,8R)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undecane-2-carbaldehyde (PubChem CID 57060640) has the molecular formula C16H26O and a molecular weight of 234.38 g/mol. Its IUPAC name is (1S,2S,5S,7R,8R)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undecane-2-carbaldehyde.

Molecular Properties

Compound Name(1S,2S,5S,7R,8R)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undecane-2-carbaldehyde
PubChem CID57060640
Molecular FormulaC16H26O
Molecular Weight234.38 g/mol
Exact Mass234.20
IUPAC Name(1S,2S,5S,7R,8R)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undecane-2-carbaldehyde
SMILESC[C@@H]1CC[C@]23C[C@H]1C(C)(C)[C@@H]2CC[C@]3(C)C=O
InChIInChI=1S/C16H26O/c1-11-5-8-16-9-12(11)14(2,3)13(16)6-7-15(16,4)10-17/h10-13H,5-9H2,1-4H3/t11-,12-,13+,15-,16+/m1/s1
InChIKeyVLPBLKKZCRRKKU-QUEVPRLRSA-N
XLogP4.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.38
LogP ≤ 54.06
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,7R,8R)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undecane-2-carbaldehyde?
The IUPAC name of (1S,2S,5S,7R,8R)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undecane-2-carbaldehyde (CID 57060640) is (1S,2S,5S,7R,8R)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undecane-2-carbaldehyde.
What is the SMILES notation for (1S,2S,5S,7R,8R)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undecane-2-carbaldehyde?
The canonical SMILES for (1S,2S,5S,7R,8R)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undecane-2-carbaldehyde is C[C@@H]1CC[C@]23C[C@H]1C(C)(C)[C@@H]2CC[C@]3(C)C=O.
What is the InChIKey of (1S,2S,5S,7R,8R)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undecane-2-carbaldehyde?
The InChIKey is VLPBLKKZCRRKKU-QUEVPRLRSA-N. The full InChI is InChI=1S/C16H26O/c1-11-5-8-16-9-12(11)14(2,3)13(16)6-7-15(16,4)10-17/h10-13H,5-9H2,1-4H3/t11-,12-,13+,15-,16+/m1/s1.
What are the key properties of (1S,2S,5S,7R,8R)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undecane-2-carbaldehyde?
(1S,2S,5S,7R,8R)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undecane-2-carbaldehyde has a molecular weight of 234.38 g/mol, XLogP of 4.06, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S,7R,8R)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undecane-2-carbaldehyde is sourced from PubChem (CID 57060640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).