CAS 35697-16-6

1 2D Structure

CAS 35697-16-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(6S,7R)-5,6,7,8-tetrahydronaphthalene-1,6,7-triol

2.1.2 InChI

InChI=1S/C10H12O3/c11-8-3-1-2-6-4-9(12)10(13)5-7(6)8/h1-3,9-13H,4-5H2/t9-,10+/m0/s1

2.1.3 InChI Key

AUKZSCHMOAPNEN-VHSXEESVSA-N

2.1.4 Canonical SMILES

C1C(C(CC2=C1C=CC=C2O)O)O

2.1.5 Isomeric SMILES

C1[C@@H]([C@@H](CC2=C1C=CC=C2O)O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 35697-16-6

2. (6s,7r)-5,6,7,8-tetrahydronaphthalene-1,6,7-triol

3. Einecs 252-682-6

4. Tetralin-2beta,3beta,8-triol

5. Schembl10454755

6. Dtxsid70189210

7. Zinc32201467

8. 5,6,7,8-tetrahydro-1,6,7-naphthalenetriol #

9. A822948

10. 1,6,7-naphthalenetriol, 5,6,7,8-tetrahydro-, Cis-

2.3 Create Date

2007-02-08

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₂O₃
Molecular Weight	180.20 g/mol
XLogP3	0.4
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	180.078644241 g/mol
Monoisotopic Mass	180.078644241 g/mol
Topological Polar Surface Area	60.7 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	183
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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