CAS 116-30-3|?E161f|Rhodoxanthin|?4',5'-Didehydro-<i>retro</i>-β-carotene-3,3'-dione|rhodoxanthin|3,5,5-trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)octadeca-...

General Information

Structure

Molecular Formula

C₄₀H₅₀O₂

Molecular Mass

562.8238

Exact Mass

562.38108084

Charge

InChI

InChI=1S/C40H50O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-26H,27-28H2,1-10H3

InChIKey

VWXMLZQUDPCJPL-UHFFFAOYSA-N

Canonic Smiles

C/C(=C\C=C\C(=C\C=C/1\C(=CC(=O)CC1(C)C)C)\C)/C=C/C=C/C(=C/C=C/C(=C/C=C\1/C(=CC(=O)CC1(C)C)C)/C)/C

Isomeric Smiles

CC1=CC(=O)CC(/C/1=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C\C(=C\C=C\C(=C\C=C/1\C(=CC(=O)CC1(C)C)C)\C)\C)(C)C

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

9.123215

LogD (pH = 7.4)

9.123215

Log P

9.123215

Molar Refractivity

193.9646

Polarizability

70.37957

Polar Surface Area

34.14

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Data Source

Names and Identifiers

Synonyms

?E161fRhodoxanthin?4',5'-Didehydro-retro-β-carotene-3,3'-dione

IUPAC Traditional name

rhodoxanthin

IUPAC name

3,5,5-trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)octadeca-2,4,6,8,10,12,14,16-octaen-1-ylidene]cyclohex-2-en-1-one

Names and Identifiers

Registration numbers

PubChem CID

CAS Number

Wikipedia Title

PubChem SID

Registration numbers

Properties