CAS 3351-86-8|3-hydroxy-4-(18-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene)-3,5,5-trimethylcyclohexyl acetate|3...

General Information

Structure

Molecular Formula

C₄₂H₅₈O₆

Molecular Mass

658.90632

Exact Mass

658.42333958

Charge

InChI

InChI=1S/C42H58O6/c1-29(18-14-19-31(3)22-23-37-38(6,7)26-35(47-33(5)43)27-40(37,10)46)16-12-13-17-30(2)20-15-21-32(4)36(45)28-42-39(8,9)24-34(44)25-41(42,11)48-42/h12-22,34-35,44,46H,24-28H2,1-11H3

InChIKey

SJWWTRQNNRNTPU-UHFFFAOYSA-N

Canonic Smiles

C/C(=C\C=C\C=C(\C=C\C=C(\C(=O)CC12OC2(C)CC(CC1(C)C)O)/C)/C)/C=C/C=C(/C=C=C1C(C)(C)CC(CC1(C)O)OC(=O)C)\C

Isomeric Smiles

C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)CC12C(CC(CC1(O2)C)O)(C)C)/C=C/C=C(\C)/C=C=C1C(CC(CC1(C)O)OC(=O)C)(C)C

Calculated Properties

JChem

Acid pKa

14.033714

H Acceptors

H Donor

LogD (pH = 5.5)

6.8277016

LogD (pH = 7.4)

6.8277016

Log P

6.8277016

Molar Refractivity

202.7592

Polarizability

76.20058

Polar Surface Area

96.36

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC name

3-hydroxy-4-(18-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene)-3,5,5-trimethylcyclohexyl acetate

IUPAC Traditional name

3-hydroxy-4-(18-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene)-3,5,5-trimethylcyclohexyl acetate

Synonyms

Fucoxanthin

Names and Identifiers

Registration numbers

CAS Number

Wikipedia Title

Chemspider ID

PubChem CID