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88010-42-8 | 8,14-Methano-2H,14H-1-benzopyrano(7,8-d)(1,3)benzodioxocin-3,5,11,13-tetrol, 3,4-dihydro-2,8-bis(4-hydroxyphenyl)-, (2R,3R,8S,14R)-
CAS No: 88010-42-8 Catalog No: AG004NXO MDL No:
Product Description
Catalog Number:
AG004NXO
Chemical Name:
8,14-Methano-2H,14H-1-benzopyrano(7,8-d)(1,3)benzodioxocin-3,5,11,13-tetrol, 3,4-dihydro-2,8-bis(4-hydroxyphenyl)-, (2R,3R,8S,14R)-
CAS Number:
88010-42-8
Molecular Formula:
C30H24O9
Molecular Weight:
528.5062
IUPAC Name:
(1S,5R,6R,13S)-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19-tetrol
InChI:
InChI=1S/C30H24O9/c31-16-5-1-14(2-6-16)28-23(36)11-19-21(34)12-25-27(29(19)37-28)20-13-30(39-25,15-3-7-17(32)8-4-15)38-24-10-18(33)9-22(35)26(20)24/h1-10,12,20,23,28,31-36H,11,13H2/t20-,23+,28+,30-/m0/s1
InChI Key:
BHGCRZWUKWPRDM-JAPFCTHZSA-N
SMILES:
Oc1ccc(cc1)[C@H]1Oc2c(C[C@H]1O)c(O)cc1c2[C@@H]2C[C@@](O1)(Oc1c2c(O)cc(c1)O)c1ccc(cc1)O
Properties
Complexity:
873
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
528.142g/mol
Formal Charge:
0
Heavy Atom Count:
39
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
6
Isotope Atom Count:
0
Molecular Weight:
528.513g/mol
Monoisotopic Mass:
528.142g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
149A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
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