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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Blxa4-methyl ester, Blxa-4-me, Benzo-lxa4-methyl ester, 362516-29-8, Ka6q1qb6db, 7-octenoic acid, 5,6-dihydroxy-8-(2-((1e,3r)-3-hydroxy-1-octen-1-yl)phenyl)-, methyl ester, (5s,6r,7e)-

Molecular Formula

C₂₃H₃₄O₅

Molecular Weight

390.5 g/mol

InChI Key

CHUQDPKHYXGMEB-IQOAYPBESA-N

FDA UNII

KA6Q1QB6DB

1 2D Structure

Blxa4-ME

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl (E,5S,6R)-5,6-dihydroxy-8-[2-[(E,3R)-3-hydroxyoct-1-enyl]phenyl]oct-7-enoate

2.1.2 InChI

InChI=1S/C23H34O5/c1-3-4-5-11-20(24)16-14-18-9-6-7-10-19(18)15-17-22(26)21(25)12-8-13-23(27)28-2/h6-7,9-10,14-17,20-22,24-26H,3-5,8,11-13H2,1-2H3/b16-14+,17-15+/t20-,21+,22-/m1/s1

2.1.3 InChI Key

CHUQDPKHYXGMEB-IQOAYPBESA-N

2.1.4 Canonical SMILES

CCCCCC(C=CC1=CC=CC=C1C=CC(C(CCCC(=O)OC)O)O)O

2.1.5 Isomeric SMILES

CCCCC[C@H](/C=C/C1=CC=CC=C1/C=C/[C@H]([C@H](CCCC(=O)OC)O)O)O

2.2 Other Identifiers

2.2.1 UNII

KA6Q1QB6DB

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Blxa4-methyl Ester

2. Blxa-4-me

3. Benzo-lxa4-methyl Ester

4. 362516-29-8

5. Ka6q1qb6db

6. 7-octenoic Acid, 5,6-dihydroxy-8-(2-((1e,3r)-3-hydroxy-1-octen-1-yl)phenyl)-, Methyl Ester, (5s,6r,7e)-

7. Unii-ka6q1qb6db

8. Schembl590253

9. Schembl590256

10. Chembl273012

11. Methyl (e,5s,6r)-5,6-dihydroxy-8-[2-[(e,3r)-3-hydroxyoct-1-enyl]phenyl]oct-7-enoate

12. Q27282146

13. (5s,6r,e)-methyl 5,6-dihydroxy-8-(2((r,e)-3-hydroxyoct-1-enyl)phenyl)oct-7-enoate

14. (5s,6r,e)-methyl 5,6-dihydroxy-8-(2-((r,e)-3-hydroxyoct-1-enyl)phenyl)oct-7-enoate

15. Methyl (5s,6r,e)-5,6-dihydroxy-8-(2-((r,e)-3-hydroxyoct-1-en-1-yl)phenyl)oct-7-enoate

16. (5s,6r,7e)-5,6-dihydroxy-8-[2-[(1e,3r)-3-hydroxy-1-octenyl]phenyl]-7-octenoic Acid Methyl Ester

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₃₄O₅
Molecular Weight	390.5 g/mol
XLogP3	3.8
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	14
Exact Mass	390.24062418 g/mol
Monoisotopic Mass	390.24062418 g/mol
Topological Polar Surface Area	87 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	474
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1