(1R,6R)-1,3,3-trimethyl-2-oxabicyclo-[2.2.2]octan-6-ol

ID: ALA2229602

PubChem CID: 76322366

Max Phase: Preclinical

Molecular Formula: C10H18O2

Molecular Weight: 170.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)O[C@@]2(C)CC[C@H]1C[C@H]2O

Standard InChI:  InChI=1S/C10H18O2/c1-9(2)7-4-5-10(3,12-9)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8+,10-/m0/s1

Standard InChI Key:  YVCUGZBVCHODNB-XKSSXDPKSA-N

Molfile:  

     RDKit          2D

 12 13  0  0  0  0  0  0  0  0999 V2000
   10.9017   -3.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2420   -3.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1833   -2.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4929   -3.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0283   -2.5071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3403   -2.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6689   -3.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4951   -1.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2903   -1.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9030   -1.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0242   -4.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2963   -4.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  2  5  1  1
  6  3  1  0
  4  7  1  0
  5  8  1  0
  6  7  1  0
  6  8  1  6
  8  9  1  0
  8 10  1  0
  2 11  1  0
  1 12  1  1
M  END

Alternative Forms

1. Parent:

   

   ALA2229602

   2-endo-hydroxy-1,8-cineole

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 170.25

Molecular Weight (Monoisotopic): 170.1307

AlogP: 1.71

#Rotatable Bonds: ┄

Polar Surface Area: 29.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.99

CX Basic pKa: ┄

CX LogP: 1.27

CX LogD: 1.27

Aromatic Rings: ┄

Heavy Atoms: 12

QED Weighted: 0.60

Np Likeness Score: 3.58

References

1. Barton AF, Dell B, Knight AR..  (2010)  Herbicidal activity of cineole derivatives.,  58  (18): [PMID:20715837] [10.1021/jf101827v]

Source

Source(1):

• Scientific Literature