(1R,2R,3E,5R)-3-hydroxyimino-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol

C60H102N6O12 — CID 139206266

IUPAC(1R,2R,3E,5R)-3-hydroxyimino-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol
SMILESCC1(C)[C@H]2C/C(=N\O)[C@](C)(O)[C@@H]1C2.CC1(C)[C@H]2C/C(=N\O)[C@](C)(O)[C@@H]1C2.CC1(C)[C@H]2C/C(=N\O)[C@](C)(O)[C@@H]1C2.CC1(C)[C@H]2C/C(=N\O)[C@](C)(O)[C@@H]1C2.CC1(C)[C@H]2C/C(=N\O)[C@](C)(O)[C@@H]1C2.CC1(C)[C@H]2C/C(=N\O)[C@](C)(O)[C@@H]1C2
InChIInChI=1S/6C10H17NO2/c6*1-9(2)6-4-7(9)10(3,12)8(5-6)11-13/h6*6-7,12-13H,4-5H2,1-3H3/b6*11-8+/t6*6-,7-,10-/m111111/s1
InChIKeyPZDHIMVZSGTWED-HGHKBFASSA-N
MW1099.51 g/mol
LogP9.80
Rot. Bonds

About (1R,2R,3E,5R)-3-hydroxyimino-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol

(1R,2R,3E,5R)-3-hydroxyimino-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol (PubChem CID 139206266) has the molecular formula C60H102N6O12 and a molecular weight of 1099.51 g/mol. Its IUPAC name is (1R,2R,3E,5R)-3-hydroxyimino-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol.

Molecular Properties

Compound Name(1R,2R,3E,5R)-3-hydroxyimino-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol
PubChem CID139206266
Molecular FormulaC60H102N6O12
Molecular Weight1099.51 g/mol
Exact Mass1098.76
IUPAC Name(1R,2R,3E,5R)-3-hydroxyimino-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol
SMILESCC1(C)[C@H]2C/C(=N\O)[C@](C)(O)[C@@H]1C2.CC1(C)[C@H]2C/C(=N\O)[C@](C)(O)[C@@H]1C2.CC1(C)[C@H]2C/C(=N\O)[C@](C)(O)[C@@H]1C2.CC1(C)[C@H]2C/C(=N\O)[C@](C)(O)[C@@H]1C2.CC1(C)[C@H]2C/C(=N\O)[C@](C)(O)[C@@H]1C2.CC1(C)[C@H]2C/C(=N\O)[C@](C)(O)[C@@H]1C2
InChIInChI=1S/6C10H17NO2/c6*1-9(2)6-4-7(9)10(3,12)8(5-6)11-13/h6*6-7,12-13H,4-5H2,1-3H3/b6*11-8+/t6*6-,7-,10-/m111111/s1
InChIKeyPZDHIMVZSGTWED-HGHKBFASSA-N
XLogP9.80
TPSA316.92 Ų
H-Bond Donors12
H-Bond Acceptors18
Rotatable Bonds
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001099.51
LogP ≤ 59.80
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1018

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,2R,3E,5R)-3-hydroxyimino-2,6,6-trimethylbicyclo[3.1.1]heptan-2-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,2R,3E,5R)-3-hydroxyimino-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol?
The IUPAC name of (1R,2R,3E,5R)-3-hydroxyimino-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol (CID 139206266) is (1R,2R,3E,5R)-3-hydroxyimino-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol.
What is the SMILES notation for (1R,2R,3E,5R)-3-hydroxyimino-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol?
The canonical SMILES for (1R,2R,3E,5R)-3-hydroxyimino-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol is CC1(C)[C@H]2C/C(=N\O)[C@](C)(O)[C@@H]1C2.CC1(C)[C@H]2C/C(=N\O)[C@](C)(O)[C@@H]1C2.CC1(C)[C@H]2C/C(=N\O)[C@](C)(O)[C@@H]1C2.CC1(C)[C@H]2C/C(=N\O)[C@](C)(O)[C@@H]1C2.CC1(C)[C@H]2C/C(=N\O)[C@](C)(O)[C@@H]1C2.CC1(C)[C@H]2C/C(=N\O)[C@](C)(O)[C@@H]1C2.
What is the InChIKey of (1R,2R,3E,5R)-3-hydroxyimino-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol?
The InChIKey is PZDHIMVZSGTWED-HGHKBFASSA-N. The full InChI is InChI=1S/6C10H17NO2/c6*1-9(2)6-4-7(9)10(3,12)8(5-6)11-13/h6*6-7,12-13H,4-5H2,1-3H3/b6*11-8+/t6*6-,7-,10-/m111111/s1.
What are the key properties of (1R,2R,3E,5R)-3-hydroxyimino-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol?
(1R,2R,3E,5R)-3-hydroxyimino-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol has a molecular weight of 1099.51 g/mol, XLogP of 9.80, 0 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3E,5R)-3-hydroxyimino-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol is sourced from PubChem (CID 139206266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).