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127062-02-6 | 1,3-Dioxolane-4-carboxylic acid, 2,2,5-trimethyl-, (4S-trans)- (9CI)
CAS No: 127062-02-6 Catalog No: AG000WNP MDL No:
Product Description
Catalog Number:
AG000WNP
Chemical Name:
1,3-Dioxolane-4-carboxylic acid, 2,2,5-trimethyl-, (4S-trans)- (9CI)
CAS Number:
127062-02-6
Molecular Formula:
C7H12O4
Molecular Weight:
160.1678
IUPAC Name:
(4S,5R)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylic acid
InChI:
InChI=1S/C7H12O4/c1-4-5(6(8)9)11-7(2,3)10-4/h4-5H,1-3H3,(H,8,9)/t4-,5+/m1/s1
InChI Key:
HNLGBHQJNORDKW-UHNVWZDZSA-N
SMILES:
OC(=O)[C@H]1OC(O[C@@H]1C)(C)C
Properties
Complexity:
175
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
160.074g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
160.169g/mol
Monoisotopic Mass:
160.074g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
55.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.5
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