(3R,3aS,7aR)-3-methyl-1,2,3,4,7,7a-hexahydroindene-3a-carbaldehyde

C11H16O — CID 131033853

IUPAC(3R,3aS,7aR)-3-methyl-1,2,3,4,7,7a-hexahydroindene-3a-carbaldehyde
SMILESC[C@@H]1CC[C@@H]2CC=CC[C@@]21C=O
InChIInChI=1S/C11H16O/c1-9-5-6-10-4-2-3-7-11(9,10)8-12/h2-3,8-10H,4-7H2,1H3/t9-,10+,11+/m1/s1
InChIKeyDGSTXBNGKDRCFH-VWYCJHECSA-N
MW164.25 g/mol
LogP2.57
Rot. Bonds1

About (3R,3aS,7aR)-3-methyl-1,2,3,4,7,7a-hexahydroindene-3a-carbaldehyde

(3R,3aS,7aR)-3-methyl-1,2,3,4,7,7a-hexahydroindene-3a-carbaldehyde (PubChem CID 131033853) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is (3R,3aS,7aR)-3-methyl-1,2,3,4,7,7a-hexahydroindene-3a-carbaldehyde.

Molecular Properties

Compound Name(3R,3aS,7aR)-3-methyl-1,2,3,4,7,7a-hexahydroindene-3a-carbaldehyde
PubChem CID131033853
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name(3R,3aS,7aR)-3-methyl-1,2,3,4,7,7a-hexahydroindene-3a-carbaldehyde
SMILESC[C@@H]1CC[C@@H]2CC=CC[C@@]21C=O
InChIInChI=1S/C11H16O/c1-9-5-6-10-4-2-3-7-11(9,10)8-12/h2-3,8-10H,4-7H2,1H3/t9-,10+,11+/m1/s1
InChIKeyDGSTXBNGKDRCFH-VWYCJHECSA-N
XLogP2.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3R,3aS,7aR)-3-methyl-1,2,3,4,7,7a-hexahydroindene-3a-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,3aS,7aR)-3-methyl-1,2,3,4,7,7a-hexahydroindene-3a-carbaldehyde?
The IUPAC name of (3R,3aS,7aR)-3-methyl-1,2,3,4,7,7a-hexahydroindene-3a-carbaldehyde (CID 131033853) is (3R,3aS,7aR)-3-methyl-1,2,3,4,7,7a-hexahydroindene-3a-carbaldehyde.
What is the SMILES notation for (3R,3aS,7aR)-3-methyl-1,2,3,4,7,7a-hexahydroindene-3a-carbaldehyde?
The canonical SMILES for (3R,3aS,7aR)-3-methyl-1,2,3,4,7,7a-hexahydroindene-3a-carbaldehyde is C[C@@H]1CC[C@@H]2CC=CC[C@@]21C=O.
What is the InChIKey of (3R,3aS,7aR)-3-methyl-1,2,3,4,7,7a-hexahydroindene-3a-carbaldehyde?
The InChIKey is DGSTXBNGKDRCFH-VWYCJHECSA-N. The full InChI is InChI=1S/C11H16O/c1-9-5-6-10-4-2-3-7-11(9,10)8-12/h2-3,8-10H,4-7H2,1H3/t9-,10+,11+/m1/s1.
What are the key properties of (3R,3aS,7aR)-3-methyl-1,2,3,4,7,7a-hexahydroindene-3a-carbaldehyde?
(3R,3aS,7aR)-3-methyl-1,2,3,4,7,7a-hexahydroindene-3a-carbaldehyde has a molecular weight of 164.25 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,7aR)-3-methyl-1,2,3,4,7,7a-hexahydroindene-3a-carbaldehyde is sourced from PubChem (CID 131033853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).