(4R,10R,11S)-3-hydroxy-6,6,10-trimethyltricyclo[5.3.1.04,11]undeca-1,7-diene-4-carbaldehyde

C15H20O2 — CID 139586582

IUPAC(4R,10R,11S)-3-hydroxy-6,6,10-trimethyltricyclo[5.3.1.04,11]undeca-1,7-diene-4-carbaldehyde
SMILESC[C@@H]1CC=C2[C@@H]3C1=CC(O)[C@@]3(C=O)CC2(C)C
InChIInChI=1S/C15H20O2/c1-9-4-5-11-13-10(9)6-12(17)15(13,8-16)7-14(11,2)3/h5-6,8-9,12-13,17H,4,7H2,1-3H3/t9-,12?,13+,15+/m1/s1
InChIKeyXDBPRDMNIFDILA-XKNHMUDWSA-N
MW232.32 g/mol
LogP2.48
Rot. Bonds1

About (4R,10R,11S)-3-hydroxy-6,6,10-trimethyltricyclo[5.3.1.04,11]undeca-1,7-diene-4-carbaldehyde

(4R,10R,11S)-3-hydroxy-6,6,10-trimethyltricyclo[5.3.1.04,11]undeca-1,7-diene-4-carbaldehyde (PubChem CID 139586582) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is (4R,10R,11S)-3-hydroxy-6,6,10-trimethyltricyclo[5.3.1.04,11]undeca-1,7-diene-4-carbaldehyde.

Molecular Properties

Compound Name(4R,10R,11S)-3-hydroxy-6,6,10-trimethyltricyclo[5.3.1.04,11]undeca-1,7-diene-4-carbaldehyde
PubChem CID139586582
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name(4R,10R,11S)-3-hydroxy-6,6,10-trimethyltricyclo[5.3.1.04,11]undeca-1,7-diene-4-carbaldehyde
SMILESC[C@@H]1CC=C2[C@@H]3C1=CC(O)[C@@]3(C=O)CC2(C)C
InChIInChI=1S/C15H20O2/c1-9-4-5-11-13-10(9)6-12(17)15(13,8-16)7-14(11,2)3/h5-6,8-9,12-13,17H,4,7H2,1-3H3/t9-,12?,13+,15+/m1/s1
InChIKeyXDBPRDMNIFDILA-XKNHMUDWSA-N
XLogP2.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 52.48
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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Frequently Asked Questions

What is the IUPAC name of (4R,10R,11S)-3-hydroxy-6,6,10-trimethyltricyclo[5.3.1.04,11]undeca-1,7-diene-4-carbaldehyde?
The IUPAC name of (4R,10R,11S)-3-hydroxy-6,6,10-trimethyltricyclo[5.3.1.04,11]undeca-1,7-diene-4-carbaldehyde (CID 139586582) is (4R,10R,11S)-3-hydroxy-6,6,10-trimethyltricyclo[5.3.1.04,11]undeca-1,7-diene-4-carbaldehyde.
What is the SMILES notation for (4R,10R,11S)-3-hydroxy-6,6,10-trimethyltricyclo[5.3.1.04,11]undeca-1,7-diene-4-carbaldehyde?
The canonical SMILES for (4R,10R,11S)-3-hydroxy-6,6,10-trimethyltricyclo[5.3.1.04,11]undeca-1,7-diene-4-carbaldehyde is C[C@@H]1CC=C2[C@@H]3C1=CC(O)[C@@]3(C=O)CC2(C)C.
What is the InChIKey of (4R,10R,11S)-3-hydroxy-6,6,10-trimethyltricyclo[5.3.1.04,11]undeca-1,7-diene-4-carbaldehyde?
The InChIKey is XDBPRDMNIFDILA-XKNHMUDWSA-N. The full InChI is InChI=1S/C15H20O2/c1-9-4-5-11-13-10(9)6-12(17)15(13,8-16)7-14(11,2)3/h5-6,8-9,12-13,17H,4,7H2,1-3H3/t9-,12?,13+,15+/m1/s1.
What are the key properties of (4R,10R,11S)-3-hydroxy-6,6,10-trimethyltricyclo[5.3.1.04,11]undeca-1,7-diene-4-carbaldehyde?
(4R,10R,11S)-3-hydroxy-6,6,10-trimethyltricyclo[5.3.1.04,11]undeca-1,7-diene-4-carbaldehyde has a molecular weight of 232.32 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,10R,11S)-3-hydroxy-6,6,10-trimethyltricyclo[5.3.1.04,11]undeca-1,7-diene-4-carbaldehyde is sourced from PubChem (CID 139586582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).