CAS 155899-66-4

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Chemistry

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Also known as: 155899-66-4, (3ar,4s,6r,6as)-6-aminotetrahydro-2,2-dimethyl-4h-cyclopenta-1,3-dioxol-4-ol, (3ar,4s,6r,6as)-6-amino-2,2-dimethyl-4,5,6,6a-tetrahydro-3ah-cyclopenta[d][1,3]dioxol-4-ol, 1265919-27-4, (3ar,4s,6r,6as)-6-amino-2,2-dimethyl-hexahydrocyclopenta[d][1,3]dioxol-4-ol, Mfcd20527303

Molecular Formula

C₈H₁₅NO₃

Molecular Weight

173.21 g/mol

InChI Key

AXPYGRDXRLICKY-JRTVQGFMSA-N

1 2D Structure

CAS 155899-66-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3aR,4S,6R,6aS)-6-amino-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol

2.1.2 InChI

InChI=1S/C8H15NO3/c1-8(2)11-6-4(9)3-5(10)7(6)12-8/h4-7,10H,3,9H2,1-2H3/t4-,5+,6+,7-/m1/s1

2.1.3 InChI Key

AXPYGRDXRLICKY-JRTVQGFMSA-N

2.1.4 Canonical SMILES

CC1(OC2C(CC(C2O1)O)N)C

2.1.5 Isomeric SMILES

CC1(O[C@H]2[C@@H](C[C@@H]([C@H]2O1)O)N)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 155899-66-4

2. (3ar,4s,6r,6as)-6-aminotetrahydro-2,2-dimethyl-4h-cyclopenta-1,3-dioxol-4-ol

3. (3ar,4s,6r,6as)-6-amino-2,2-dimethyl-4,5,6,6a-tetrahydro-3ah-cyclopenta[d][1,3]dioxol-4-ol

4. 1265919-27-4

5. (3ar,4s,6r,6as)-6-amino-2,2-dimethyl-hexahydrocyclopenta[d][1,3]dioxol-4-ol

6. Mfcd20527303

7. Amot0359

8. Schembl1509195

9. Dtxsid10438496

10. Cs-m2377

11. Zinc38583212

12. Akos016011584

13. Am85608

14. Ex-5979

15. 4h-cyclopenta-1,3-dioxol-4-ol, 6-aminotetrahydro-2,2-dimethyl-, (3ar,4s,6r,6as)-

16. As-39011

17. A850993

18. Q-101072

19. (1beta)-3beta-amino-4alpha,5alpha-(isopropylidenedioxy)cyclopentanol

20. (3ar,4s,6r,6as)-6-amino-2,2-dimethyl-tetrahydro-3ah-cyclopenta[d][1,3]dioxol-4-ol

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₈H₁₅NO₃
Molecular Weight	173.21 g/mol
XLogP3	-0.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Exact Mass	173.10519334 g/mol
Monoisotopic Mass	173.10519334 g/mol
Topological Polar Surface Area	64.7 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	195
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1