CAS 82948-87-6|(5S,6S,7E,9E,11Z,14Z)-5,6-dihydroxyicosa-7,9,11,14-tetraenoic acid|(5S,6S)-DiHETE|(5S,6S)-Dihydroxy-(7E,9E,11Z,14Z)-eicosatetraenoic acid|5S,6S-DiHETE|(5S,6S,7E,9E,11Z,14Z)-5,6-dihydr...

General Information

Structure

Molecular Formula

C₂₀H₃₂O₄

Molecular Mass

336.46568

Exact Mass

336.2300595

Charge

InChI

InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(21)19(22)16-14-17-20(23)24/h6-7,9-13,15,18-19,21-22H,2-5,8,14,16-17H2,1H3,(H,23,24)/b7-6-,10-9-,12-11+,15-13+/t18-,19-/m0/s1

InChIKey

UVZBUUTTYHTDRR-WAQVJNLQSA-N

Canonic Smiles

CCCCC/C=C\C/C=C\C=C\C=C\[C@@H]([C@H](CCCC(=O)O)O)O

Isomeric Smiles

CCCCC/C=C\C/C=C\C=C\C=C\[C@@H]([C@H](CCCC(=O)O)O)O

Calculated Properties

JChem

LogD (pH = 7.4)

1.45

LogD (pH = 5.5)

3.22

Log P

4.28

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

true

Acid pKa

4.48

Polar Surface Area

77.76

Polarizability

40.44

Molar Refractivity

102.83

LOG S

-6.31

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC name

(5S,6S,7E,9E,11Z,14Z)-5,6-dihydroxyicosa-7,9,11,14-tetraenoic acid

Synonyms

(5S,6S)-DiHETE(5S,6S)-Dihydroxy-(7E,9E,11Z,14Z)-eicosatetraenoic acid(5S,6S)-di-HETE(5S,6S,7E,9E,11Z,14Z)-5,6-dihydroxyicosatetraenoic acid(5S,6S,7E,9E,11Z,14Z)-5,6-dihydroxyeicosa-7,9,11,14-tetraenoic acid5S,6S-DiHETEthreo-(5S,6S)-dihydroxy-7,9-trans-11,14-cis-eicosatetraenoic acid5S,6S-dihydroxy-7E,9E,11Z,14Z-eicosatetraenoic acid(5S,6S)-dihydroxy-(7E,9E,11Z,14Z)-icosatetraenoic acid

IUPAC Traditional name

5S,6S-DiHETE

Names and Identifiers

Registration numbers

MDL Number

MFCD00063579

CAS Number

82948-87-6

PubChem SID

2489429316222699085240322

PubChem CID

5283161