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201594-07-2 | Furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 9-(ethylthio)-5,8,8a,9-tetrahydro-5-(3,4,5-trimethoxyphenyl)-, (5R,5aR,8aR,9S)-
CAS No: 201594-07-2 Catalog No: AG002DHP MDL No:
Product Description
Catalog Number:
AG002DHP
Chemical Name:
Furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 9-(ethylthio)-5,8,8a,9-tetrahydro-5-(3,4,5-trimethoxyphenyl)-, (5R,5aR,8aR,9S)-
CAS Number:
201594-07-2
Molecular Formula:
C24H26O7S
Molecular Weight:
458.5240
IUPAC Name:
(5S,5aR,8aR,9R)-5-ethylsulfanyl-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
InChI:
InChI=1S/C24H26O7S/c1-5-32-23-14-9-17-16(30-11-31-17)8-13(14)20(21-15(23)10-29-24(21)25)12-6-18(26-2)22(28-4)19(7-12)27-3/h6-9,15,20-21,23H,5,10-11H2,1-4H3/t15-,20+,21-,23+/m0/s1
InChI Key:
ZDRROHWAEYFVIA-HJIBZVINSA-N
SMILES:
CCS[C@H]1[C@H]2COC(=O)[C@@H]2[C@@H](c2c1cc1OCOc1c2)c1cc(OC)c(c(c1)OC)OC
Properties
Complexity:
663
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
458.14g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
458.525g/mol
Monoisotopic Mass:
458.14g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
97.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
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