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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

1 API Suppliers, 1 USDMF

1 API Suppliers
1 USDMF

Synopsis

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Chemistry

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Also known as: Akos015961330, Ac-13623, Ac-32127

Molecular Formula

C₁₂H₂₀O₆

Molecular Weight

260.28 g/mol

InChI Key

PSSHGMIAIUYOJF-OZFQHSNDSA-N

1 2D Structure

2-3-4-5-Bis-O-1-Methylethylidene-D-Fructopyranos

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(1S,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methanol

2.1.2 InChI

InChI=1S/C12H20O6/c1-10(2)15-7-5-14-12(6-13)9(8(7)16-10)17-11(3,4)18-12/h7-9,13H,5-6H2,1-4H3/t7-,8-,9?,12+/m0/s1

2.1.3 InChI Key

PSSHGMIAIUYOJF-OZFQHSNDSA-N

2.1.4 Canonical SMILES

CC1(OC2COC3(C(C2O1)OC(O3)(C)C)CO)C

2.1.5 Isomeric SMILES

CC1(O[C@H]2CO[C@]3(C([C@H]2O1)OC(O3)(C)C)CO)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Akos015961330

2. Ac-13623

3. Ac-32127

2.3 Create Date

2010-05-14

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₂₀O₆
Molecular Weight	260.28 g/mol
XLogP3	-0.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	1
Exact Mass	260.12598835 g/mol
Monoisotopic Mass	260.12598835 g/mol
Topological Polar Surface Area	66.4 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	355
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1