(4R,5R)-4,5-dihydroxy-2,6,6-trimethylcyclohexene-1-carbaldehyde

C10H16O3 — CID 641786

IUPAC(4R,5R)-4,5-dihydroxy-2,6,6-trimethylcyclohexene-1-carbaldehyde
SMILESCC1=C(C=O)C(C)(C)[C@@H](O)[C@H](O)C1
InChIInChI=1S/C10H16O3/c1-6-4-8(12)9(13)10(2,3)7(6)5-11/h5,8-9,12-13H,4H2,1-3H3/t8-,9+/m1/s1
InChIKeyYDOIHIWSLMXTHV-BDAKNGLRSA-N
MW184.23 g/mol
LogP0.65
Rot. Bonds1

About (4R,5R)-4,5-dihydroxy-2,6,6-trimethylcyclohexene-1-carbaldehyde

(4R,5R)-4,5-dihydroxy-2,6,6-trimethylcyclohexene-1-carbaldehyde (PubChem CID 641786) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is (4R,5R)-4,5-dihydroxy-2,6,6-trimethylcyclohexene-1-carbaldehyde.

Molecular Properties

Compound Name(4R,5R)-4,5-dihydroxy-2,6,6-trimethylcyclohexene-1-carbaldehyde
PubChem CID641786
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name(4R,5R)-4,5-dihydroxy-2,6,6-trimethylcyclohexene-1-carbaldehyde
SMILESCC1=C(C=O)C(C)(C)[C@@H](O)[C@H](O)C1
InChIInChI=1S/C10H16O3/c1-6-4-8(12)9(13)10(2,3)7(6)5-11/h5,8-9,12-13H,4H2,1-3H3/t8-,9+/m1/s1
InChIKeyYDOIHIWSLMXTHV-BDAKNGLRSA-N
XLogP0.65
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4R,5R)-4,5-dihydroxy-2,6,6-trimethylcyclohexene-1-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4,5-dihydroxy-2,6,6-trimethylcyclohexene-1-carbaldehyde?
The IUPAC name of (4R,5R)-4,5-dihydroxy-2,6,6-trimethylcyclohexene-1-carbaldehyde (CID 641786) is (4R,5R)-4,5-dihydroxy-2,6,6-trimethylcyclohexene-1-carbaldehyde.
What is the SMILES notation for (4R,5R)-4,5-dihydroxy-2,6,6-trimethylcyclohexene-1-carbaldehyde?
The canonical SMILES for (4R,5R)-4,5-dihydroxy-2,6,6-trimethylcyclohexene-1-carbaldehyde is CC1=C(C=O)C(C)(C)[C@@H](O)[C@H](O)C1.
What is the InChIKey of (4R,5R)-4,5-dihydroxy-2,6,6-trimethylcyclohexene-1-carbaldehyde?
The InChIKey is YDOIHIWSLMXTHV-BDAKNGLRSA-N. The full InChI is InChI=1S/C10H16O3/c1-6-4-8(12)9(13)10(2,3)7(6)5-11/h5,8-9,12-13H,4H2,1-3H3/t8-,9+/m1/s1.
What are the key properties of (4R,5R)-4,5-dihydroxy-2,6,6-trimethylcyclohexene-1-carbaldehyde?
(4R,5R)-4,5-dihydroxy-2,6,6-trimethylcyclohexene-1-carbaldehyde has a molecular weight of 184.23 g/mol, XLogP of 0.65, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4,5-dihydroxy-2,6,6-trimethylcyclohexene-1-carbaldehyde is sourced from PubChem (CID 641786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).