(1R,3aR,4S,7aS)-7a-[(E)-hydroxyiminomethyl]-1-propan-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol

C13H23NO2 — CID 58904442

IUPAC(1R,3aR,4S,7aS)-7a-[(E)-hydroxyiminomethyl]-1-propan-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
SMILESCC(C)[C@H]1CC[C@H]2[C@@H](O)CCC[C@]12/C=N/O
InChIInChI=1S/C13H23NO2/c1-9(2)10-5-6-11-12(15)4-3-7-13(10,11)8-14-16/h8-12,15-16H,3-7H2,1-2H3/b14-8+/t10-,11+,12+,13+/m1/s1
InChIKeyGJZXDHOEIOIIHP-PQBBFMNFSA-N
MW225.33 g/mol
LogP2.66
Rot. Bonds2

About (1R,3aR,4S,7aS)-7a-[(E)-hydroxyiminomethyl]-1-propan-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol

(1R,3aR,4S,7aS)-7a-[(E)-hydroxyiminomethyl]-1-propan-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol (PubChem CID 58904442) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is (1R,3aR,4S,7aS)-7a-[(E)-hydroxyiminomethyl]-1-propan-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol.

Molecular Properties

Compound Name(1R,3aR,4S,7aS)-7a-[(E)-hydroxyiminomethyl]-1-propan-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
PubChem CID58904442
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name(1R,3aR,4S,7aS)-7a-[(E)-hydroxyiminomethyl]-1-propan-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
SMILESCC(C)[C@H]1CC[C@H]2[C@@H](O)CCC[C@]12/C=N/O
InChIInChI=1S/C13H23NO2/c1-9(2)10-5-6-11-12(15)4-3-7-13(10,11)8-14-16/h8-12,15-16H,3-7H2,1-2H3/b14-8+/t10-,11+,12+,13+/m1/s1
InChIKeyGJZXDHOEIOIIHP-PQBBFMNFSA-N
XLogP2.66
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1R,3aR,4S,7aS)-7a-[(E)-hydroxyiminomethyl]-1-propan-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol 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 (1R,3aR,4S,7aS)-7a-[(E)-hydroxyiminomethyl]-1-propan-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The IUPAC name of (1R,3aR,4S,7aS)-7a-[(E)-hydroxyiminomethyl]-1-propan-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol (CID 58904442) is (1R,3aR,4S,7aS)-7a-[(E)-hydroxyiminomethyl]-1-propan-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol.
What is the SMILES notation for (1R,3aR,4S,7aS)-7a-[(E)-hydroxyiminomethyl]-1-propan-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The canonical SMILES for (1R,3aR,4S,7aS)-7a-[(E)-hydroxyiminomethyl]-1-propan-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol is CC(C)[C@H]1CC[C@H]2[C@@H](O)CCC[C@]12/C=N/O.
What is the InChIKey of (1R,3aR,4S,7aS)-7a-[(E)-hydroxyiminomethyl]-1-propan-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The InChIKey is GJZXDHOEIOIIHP-PQBBFMNFSA-N. The full InChI is InChI=1S/C13H23NO2/c1-9(2)10-5-6-11-12(15)4-3-7-13(10,11)8-14-16/h8-12,15-16H,3-7H2,1-2H3/b14-8+/t10-,11+,12+,13+/m1/s1.
What are the key properties of (1R,3aR,4S,7aS)-7a-[(E)-hydroxyiminomethyl]-1-propan-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
(1R,3aR,4S,7aS)-7a-[(E)-hydroxyiminomethyl]-1-propan-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol has a molecular weight of 225.33 g/mol, XLogP of 2.66, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,4S,7aS)-7a-[(E)-hydroxyiminomethyl]-1-propan-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol is sourced from PubChem (CID 58904442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).