CAS 52187-19-6

1 2D Structure

CAS 52187-19-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3aS,9aR)-2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-5-ol

2.1.2 InChI

InChI=1S/C13H16O3/c1-13(2)15-11-6-8-4-3-5-10(14)9(8)7-12(11)16-13/h3-5,11-12,14H,6-7H2,1-2H3/t11-,12+/m1/s1

2.1.3 InChI Key

VHQZRMCDYDICCK-NEPJUHHUSA-N

2.1.4 Canonical SMILES

CC1(OC2CC3=C(CC2O1)C(=CC=C3)O)C

2.1.5 Isomeric SMILES

CC1(O[C@@H]2CC3=C(C[C@@H]2O1)C(=CC=C3)O)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Zinc5762611

2. (3as)-3aalpha,4,9,9aalpha-tetrahydro-2,2-dimethylnaphtho[2,3-d]-1,3-dioxol-5-ol

2.3 Create Date

2007-02-07

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₆O₃
Molecular Weight	220.26 g/mol
XLogP3	2.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	220.109944368 g/mol
Monoisotopic Mass	220.109944368 g/mol
Topological Polar Surface Area	38.7 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	276
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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