1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.3 InChI Key

VHQZRMCDYDICCK-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 52187-19-6

2. 2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-5-ol

3. 344314-18-7

4. Einecs 257-722-6

5. 2,2-dimethyl-3a,4,9,9a-tetrahydronaphtho[2,3-d][1,3]dioxol-5-ol

6. Dtxsid30966564

7. 2,2-dimethyl-3a,4,9,9a-tetrahydro-2h-naphtho[2,3-d][1,3]dioxol-5-ol

8. Naphtho[2,3-d]-1,3-dioxol-5-ol, 3a,4,9,9a-tetrahydro-2,2-dimethyl-

2.3 Create Date

2005-03-27

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	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Naphtho[2,3-d]-1,3-dioxol-5-ol, 3a,4,9,9a-tetrahydro-2,2-dimethyl-