(1R,3R,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4R,6S)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-1,5,5-trimeth...

General Information

Structure

Molecular Formula

C₄₀H₅₆O₄

Molecular Mass

600.87024

Exact Mass

600.41786027

Charge

InChI

InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,37-,38+,39+,40-/m1/s1

InChIKey

SZCBXWMUOPQSOX-PSXNNQPNSA-N

Canonic Smiles

C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@@]12O[C@@]2(C)C[C@@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/[C@]12O[C@]2(C)C[C@@H](CC1(C)C)O)\C

Isomeric Smiles

C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@]12O[C@@]1(C)C[C@H](O)CC2(C)C)/C=C/C=C(\C)/C=C/[C@@]12O[C@]1(C)C[C@H](O)CC2(C)C

Calculated Properties

JChem

Acid pKa

14.838654

H Acceptors

H Donor

LogD (pH = 5.5)

7.257461

LogD (pH = 7.4)

7.257461

Log P

7.257461

Molar Refractivity

192.327

Polarizability

71.99721

Polar Surface Area

65.52

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

8.33

LOG S

-6.02

Solubility (Water)

5.68e-04 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC name

(1R,3R,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4R,6S)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol

Synonyms

Violaxanthin

IUPAC Traditional name

Names and Identifiers

Registration numbers

PubChem SID

16096658146505440

PubChem CID

46936684

Registration numbers

Properties

No Data Available