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CAS 157322-47-9

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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

CAS 157322-47-9

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 Formula	C₂₁H₃₅IO₄
Molecular Weight	478.4 g/mol
XLogP3	5.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	12
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	55.8
Heavy Atom Count	26
Formal Charge	0
Complexity	495
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	4
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1