CAS 501921-30-8

1 2D Structure

CAS 501921-30-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3aS,6aR)-4-methoxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one

2.1.2 InChI

InChI=1S/C7H10O4/c1-9-7-4-2-6(8)11-5(4)3-10-7/h4-5,7H,2-3H2,1H3/t4-,5-,7?/m0/s1

2.1.3 InChI Key

LQEIOPTZKCKTPQ-CNGBTNQNSA-N

2.1.4 Canonical SMILES

COC1C2CC(=O)OC2CO1

2.1.5 Isomeric SMILES

COC1[C@H]2CC(=O)O[C@H]2CO1

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 501921-30-8

2. (3as,6ar)-4-methoxy-3a,4,6,6a-tetrahydro-3h-furo[2,3-c]furan-2-one

3. (3as,6ar)-tetrahydro-4-methoxyfuro[3,4-b]furan-2(3h)-one

4. Tetrahydro-4-methoxyfuro[3,4-b]furan-2(3h)-one

5. Schembl3955376

6. Dtxsid00679952

7. Amy40424

8. Akos006303361

9. Ac-27050

10. C15871

2.3 Create Date

2011-05-17

3 Chemical and Physical Properties

Molecular Formula	C₇H₁₀O₄
Molecular Weight	158.15 g/mol
XLogP3	-0.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	158.05790880 g/mol
Monoisotopic Mass	158.05790880 g/mol
Topological Polar Surface Area	44.8 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	179
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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