(3R,4S)-3,4,5-trihydroxycyclohexene-1-carbaldehyde

C7H10O4 — CID 89165205

IUPAC(3R,4S)-3,4,5-trihydroxycyclohexene-1-carbaldehyde
SMILESO=CC1=C[C@@H](O)[C@@H](O)C(O)C1
InChIInChI=1S/C7H10O4/c8-3-4-1-5(9)7(11)6(10)2-4/h1,3,5-7,9-11H,2H2/t5-,6?,7-/m1/s1
InChIKeyUZGBQMZZECVISB-YFBHCESUSA-N
MW158.15 g/mol
LogP-1.40
Rot. Bonds1

About (3R,4S)-3,4,5-trihydroxycyclohexene-1-carbaldehyde

(3R,4S)-3,4,5-trihydroxycyclohexene-1-carbaldehyde (PubChem CID 89165205) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is (3R,4S)-3,4,5-trihydroxycyclohexene-1-carbaldehyde.

Molecular Properties

Compound Name(3R,4S)-3,4,5-trihydroxycyclohexene-1-carbaldehyde
PubChem CID89165205
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Name(3R,4S)-3,4,5-trihydroxycyclohexene-1-carbaldehyde
SMILESO=CC1=C[C@@H](O)[C@@H](O)C(O)C1
InChIInChI=1S/C7H10O4/c8-3-4-1-5(9)7(11)6(10)2-4/h1,3,5-7,9-11H,2H2/t5-,6?,7-/m1/s1
InChIKeyUZGBQMZZECVISB-YFBHCESUSA-N
XLogP-1.40
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 5-1.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,4S)-3,4,5-trihydroxycyclohexene-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 (3R,4S)-3,4,5-trihydroxycyclohexene-1-carbaldehyde?
The IUPAC name of (3R,4S)-3,4,5-trihydroxycyclohexene-1-carbaldehyde (CID 89165205) is (3R,4S)-3,4,5-trihydroxycyclohexene-1-carbaldehyde.
What is the SMILES notation for (3R,4S)-3,4,5-trihydroxycyclohexene-1-carbaldehyde?
The canonical SMILES for (3R,4S)-3,4,5-trihydroxycyclohexene-1-carbaldehyde is O=CC1=C[C@@H](O)[C@@H](O)C(O)C1.
What is the InChIKey of (3R,4S)-3,4,5-trihydroxycyclohexene-1-carbaldehyde?
The InChIKey is UZGBQMZZECVISB-YFBHCESUSA-N. The full InChI is InChI=1S/C7H10O4/c8-3-4-1-5(9)7(11)6(10)2-4/h1,3,5-7,9-11H,2H2/t5-,6?,7-/m1/s1.
What are the key properties of (3R,4S)-3,4,5-trihydroxycyclohexene-1-carbaldehyde?
(3R,4S)-3,4,5-trihydroxycyclohexene-1-carbaldehyde has a molecular weight of 158.15 g/mol, XLogP of -1.40, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3,4,5-trihydroxycyclohexene-1-carbaldehyde is sourced from PubChem (CID 89165205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).