β-peltatin 518-29-6

Details:

Identification and Related Records
【Name】
PELTATIN
【Iupac name】
(5aR,8aR,9R)-4-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,
9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
【CAS Registry number】
518-29-6
【Synonyms】
PELTATIN
(5R)-5,8,8aβ,9-Tetrahydro-10-hydroxy-5-(3,4,5-trimethoxyphenyl)furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aαH)-one
β-Peltatin A
【Molecular Formula】
C22H22O8 (Products with the same molecular formula)
【Molecular Weight】
0
【Inchi】
InChI=1/C22H22O8/c1-25-14-5-10(6-15(26-2)20(14)27-3)17-12-7-16-21(30-9-29-16)19(23)13(12)4-11-8-28-22(24)18(11)17/h5-7,11,17-18,23H,4,8-9H2,1-3H3/t11-,17+,18-/m0/s1
【Canonical SMILES】
COC1=CC(=CC(=C1OC)OC)C2C3C(CC4=C(C5=C(C=C24)OCO5)O)COC3=O
【Isomers smiles】
COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@@H](CC4=C(C5=C(C=C24)OCO5)O)COC3=O
Chemical and Physical Properties
【Density】
1.363g/cm3
【Boiling Point】
586.8°C at 760 mmHg
【Refractive Index】
1.604
【Flash Point】
205.8°C
【Computed Properties】
Molecular Weight:414.40528 [g/mol]
Molecular Formula:C22H22O8
XLogP3-AA:2.9
H-Bond Donor:1
H-Bond Acceptor:8
Rotatable Bond Count:4
Tautomer Count:2
Exact Mass:414.131468
MonoIsotopic Mass:414.131468
Topological Polar Surface Area:92.7
Heavy Atom Count:30
Formal Charge:0
Complexity:629
Isotope Atom Count:0
Defined Atom Stereocenter Count:3
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:6
Feature 3D Donor Count:1
Feature 3D Ring Count:5
Effective Rotor Count:5.4
Conformer Sampling RMSD:0.8
CID Conformer Count:3