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2D Structure
Also known as: 157322-47-9, [2s-[2alpha,5beta(3s*,5s*)]]-2,2-dimethylpropanoic acid 3-[tetrahydro-5-(3-hydroxy-6-iodo-5-methyl-6-heptenyl)-4-methylene-2-furanyl]propyl ester, 3-[5-(3-hydroxy-6-iodo-5-methylhept-6-enyl)-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate
Molecular Formula
C21H35IO4
Molecular Weight
478.4  g/mol
InChI Key
BATPHVGPKRJKIK-UHFFFAOYSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
3-[5-(3-hydroxy-6-iodo-5-methylhept-6-enyl)-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate
2.1.2 InChI
InChI=1S/C21H35IO4/c1-14(16(3)22)12-17(23)9-10-19-15(2)13-18(26-19)8-7-11-25-20(24)21(4,5)6/h14,17-19,23H,2-3,7-13H2,1,4-6H3
2.1.3 InChI Key
BATPHVGPKRJKIK-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC(CC(CCC1C(=C)CC(O1)CCCOC(=O)C(C)(C)C)O)C(=C)I
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 157322-47-9

2. [2s-[2alpha,5beta(3s*,5s*)]]-2,2-dimethylpropanoic Acid 3-[tetrahydro-5-(3-hydroxy-6-iodo-5-methyl-6-heptenyl)-4-methylene-2-furanyl]propyl Ester

3. 3-[5-(3-hydroxy-6-iodo-5-methylhept-6-enyl)-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate

2.3 Create Date
2014-07-01
3 Chemical and Physical Properties
Molecular Weight 478.4 g/mol
Molecular Formula C21H35IO4
XLogP35.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count12
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area55.8
Heavy Atom Count26
Formal Charge0
Complexity495
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count4
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1