CAS 14660-91-4|Foliaxanthin|6-[(3E,5E,7E,9E,11E,13E,15Z,17E)-18-{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-ylidene]-1,5,5...

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

InChIKey

PGYAYSRVSAJXTE-NXBQOJNHSA-N

Canonic Smiles

C/C(=C\C=C\C=C(\C=C\C=C(\C=C=C1C(C)(C)CC(CC1(C)O)O)/C)/C)/C=C/C=C(\C=C\C12OC2(C)CC(CC1(C)C)O)/C

Isomeric Smiles

C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C=C1C(C)(C)CC(O)CC1(O)C)/C)/C=C/C12C(O1)(C)CC(O)CC2(C)C

Calculated Properties

JChem

Acid pKa

14.005125

H Acceptors

H Donor

LogD (pH = 5.5)

6.691938

LogD (pH = 7.4)

6.691938

Log P

6.691938

Molar Refractivity

194.0311

Polarizability

72.10782

Polar Surface Area

73.22

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Data Source

Names and Identifiers

Synonyms

FoliaxanthinNeoxanthinNeoxanthine

IUPAC name

6-[(3E,5E,7E,9E,11E,13E,15Z,17E)-18-{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-ylidene]-1,5,5-trimethylcyclohexane-1,3-diol

IUPAC Traditional name

Names and Identifiers

Registration numbers

Chemspider ID

CAS Number

Wikipedia Title

PubChem CID

PubChem SID