(+)-borneol

ID: ALA486208

Cas Number: 124-76-5

PubChem CID: 6552009

Product Number: B424091, Order Now?

Max Phase: Phase

Molecular Formula: C10H18O

Molecular Weight: 154.25

Molecule Type: Small molecule

Names and Identifiers

Synonyms: (-) Borneol | Borneol | Borneol d-form | Borneol, d- | D-borneol | D-camphanol | Dexborneol | (+)-Borneol|Borneol|464-43-7|Camphol|d-Borneol|Hechenglongnao|Bingpian|endo-Borneol|Isoborneol|2-Hydroxybornane|2-Camphanol|507-70-0|2-borneol|2-Hydroxycamphane|FEMA No. 2157|DL-Isoborneol|Borneol, dl-|(1R,2S,4R)-Borneol|Borneolum syntheticum|2-Bornanol, endo-|2-endo-Bornyl alcohol|Camphane, 2-hydroxy-|Borneol, (+)-|(1R,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol|UNII-M89NIB437X|Bornyl alcohol|CCRISShow More⌵

Canonical SMILES:  CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](O)C2

Standard InChI:  InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8+,10+/m1/s1

Standard InChI Key:  DTGKSKDOIYIVQL-WEDXCCLWSA-N

Molfile:  

     RDKit          2D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -5.4559  -21.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1083  -20.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4994  -20.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7177  -20.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6540  -19.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7437  -20.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0274  -21.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8984  -19.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2315  -18.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2630  -18.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9442  -21.7067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9278  -20.3864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  4  5  1  0
  5  3  1  0
  3  6  1  0
  6  7  1  0
  7  4  1  0
  3  8  1  1
  5  9  1  0
  5 10  1  0
  4 11  1  6
  6 12  1  1
M  END

Alternative Forms

1. Parent:

   

   ALA486208

   (+)-Borneol

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: 154.25

Molecular Weight (Monoisotopic): 154.1358

AlogP: 2.19

#Rotatable Bonds: ┄

Polar Surface Area: 20.23

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.99

CX LogD: 1.99

Aromatic Rings: ┄

Heavy Atoms: 11

QED Weighted: 0.57

Np Likeness Score: 2.54

References

1. Tabanca N, Demirci B, Baser KH, Aytac Z, Ekici M, Khan SI, Jacob MR, Wedge DE..  (2006)  Chemical composition and antifungal activity of Salvia macrochlamys and Salvia recognita essential oils.,  54  (18): [PMID:16939314] [10.1021/jf0608773]

2. Unpublished dataset, 

Source

Source(2):

• Scientific Literature
• Clinical Candidates