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1390-72-3 | Benzoic acid, 4-hydroxy-, (2aS,4R,4aR,6S,7aS,7bS)-octahydro-2a,6-dihydroxy-2H-1,7-dioxacyclopent[cd]inden-4-yl ester
CAS No: 1390-72-3 Catalog No: AG001A0D MDL No:MFCD28015867
Product Description
Catalog Number:
AG001A0D
Chemical Name:
Benzoic acid, 4-hydroxy-, (2aS,4R,4aR,6S,7aS,7bS)-octahydro-2a,6-dihydroxy-2H-1,7-dioxacyclopent[cd]inden-4-yl ester
CAS Number:
1390-72-3
Molecular Formula:
C16H18O7
Molecular Weight:
322.3099
MDL Number:
MFCD28015867
IUPAC Name:
[(1S,4S,6R,7R,9S)-4,9-dihydroxy-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] 4-hydroxybenzoate
InChI:
InChI=1S/C16H18O7/c17-9-3-1-8(2-4-9)14(19)22-11-6-16(20)7-21-15-13(16)10(11)5-12(18)23-15/h1-4,10-13,15,17-18,20H,5-7H2/t10-,11+,12-,13?,15-,16+/m0/s1
InChI Key:
ZGEFAWWFLHUTII-CXMSOTGLSA-N
SMILES:
O[C@H]1O[C@@H]2OC[C@]3([C@@H]2[C@@H](C1)[C@H](OC(=O)c1ccc(cc1)O)C3)O
Properties
Complexity:
475
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
322.105g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
322.313g/mol
Monoisotopic Mass:
322.105g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
105A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.6
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