(3aS,7R,7aR)-7-hydroxy-2,3,3a,6,7,7a-hexahydro-1H-indene-4-carbaldehyde

C10H14O2 — CID 10397152

IUPAC(3aS,7R,7aR)-7-hydroxy-2,3,3a,6,7,7a-hexahydro-1H-indene-4-carbaldehyde
SMILESO=CC1=CC[C@@H](O)[C@@H]2CCC[C@H]12
InChIInChI=1S/C10H14O2/c11-6-7-4-5-10(12)9-3-1-2-8(7)9/h4,6,8-10,12H,1-3,5H2/t8-,9-,10-/m1/s1
InChIKeyCBXWAUXGOHHAIT-OPRDCNLKSA-N
MW166.22 g/mol
LogP1.29
Rot. Bonds1

About (3aS,7R,7aR)-7-hydroxy-2,3,3a,6,7,7a-hexahydro-1H-indene-4-carbaldehyde

(3aS,7R,7aR)-7-hydroxy-2,3,3a,6,7,7a-hexahydro-1H-indene-4-carbaldehyde (PubChem CID 10397152) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (3aS,7R,7aR)-7-hydroxy-2,3,3a,6,7,7a-hexahydro-1H-indene-4-carbaldehyde.

Molecular Properties

Compound Name(3aS,7R,7aR)-7-hydroxy-2,3,3a,6,7,7a-hexahydro-1H-indene-4-carbaldehyde
PubChem CID10397152
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(3aS,7R,7aR)-7-hydroxy-2,3,3a,6,7,7a-hexahydro-1H-indene-4-carbaldehyde
SMILESO=CC1=CC[C@@H](O)[C@@H]2CCC[C@H]12
InChIInChI=1S/C10H14O2/c11-6-7-4-5-10(12)9-3-1-2-8(7)9/h4,6,8-10,12H,1-3,5H2/t8-,9-,10-/m1/s1
InChIKeyCBXWAUXGOHHAIT-OPRDCNLKSA-N
XLogP1.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aS,7R,7aR)-7-hydroxy-2,3,3a,6,7,7a-hexahydro-1H-indene-4-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 (3aS,7R,7aR)-7-hydroxy-2,3,3a,6,7,7a-hexahydro-1H-indene-4-carbaldehyde?
The IUPAC name of (3aS,7R,7aR)-7-hydroxy-2,3,3a,6,7,7a-hexahydro-1H-indene-4-carbaldehyde (CID 10397152) is (3aS,7R,7aR)-7-hydroxy-2,3,3a,6,7,7a-hexahydro-1H-indene-4-carbaldehyde.
What is the SMILES notation for (3aS,7R,7aR)-7-hydroxy-2,3,3a,6,7,7a-hexahydro-1H-indene-4-carbaldehyde?
The canonical SMILES for (3aS,7R,7aR)-7-hydroxy-2,3,3a,6,7,7a-hexahydro-1H-indene-4-carbaldehyde is O=CC1=CC[C@@H](O)[C@@H]2CCC[C@H]12.
What is the InChIKey of (3aS,7R,7aR)-7-hydroxy-2,3,3a,6,7,7a-hexahydro-1H-indene-4-carbaldehyde?
The InChIKey is CBXWAUXGOHHAIT-OPRDCNLKSA-N. The full InChI is InChI=1S/C10H14O2/c11-6-7-4-5-10(12)9-3-1-2-8(7)9/h4,6,8-10,12H,1-3,5H2/t8-,9-,10-/m1/s1.
What are the key properties of (3aS,7R,7aR)-7-hydroxy-2,3,3a,6,7,7a-hexahydro-1H-indene-4-carbaldehyde?
(3aS,7R,7aR)-7-hydroxy-2,3,3a,6,7,7a-hexahydro-1H-indene-4-carbaldehyde has a molecular weight of 166.22 g/mol, XLogP of 1.29, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7R,7aR)-7-hydroxy-2,3,3a,6,7,7a-hexahydro-1H-indene-4-carbaldehyde is sourced from PubChem (CID 10397152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).