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N-Desmethyl beta-Hydrastine

CAT: 0572-TRC-D292233-250MGSize: 250 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D292233-250MGSize:250 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1574555-20-6
Synonyms
N-Desmethyl β-Hydrastine; (3R)-6,7-Dimethoxy-3-[(5S)-5,6,7,8-tetrahydro-1,3-dioxolo[4,5-g]isoquinolin-5-yl]-1(3H)-isobenzofuranone
Hazard Statement
No Data Available
Smiles
O=C1O[C@]([C@]2([H])C3=C(CCN2)C=C4C(OCO4)=C3)([H])C5=CC=C(OC)C(OC)=C51
Molecular Formula
C20H19NO6
Molecular Weight
369.37
InChI
InChI=1S/C20H19NO6/c1-23-13-4-3-11-16(19(13)24-2)20(22)27-18(11)17-12-8-15-14(25-9-26-15)7-10(12)5-6-21-17/h3-4,7-8,17-18,21H,5-6,9H2,1-2H3/t17-,18+/m0/s1
Additionnal Information
IUPAC name: (R)-6,7-dimethoxy-3-((S)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)isobenzofuran-1(3H)-one
Shipping Conditions
Room Temperature

Chemical Information

(3S)-rel-6,7-Dimethoxy-3-[(5R)-5,6,7,8-tetrahydro-1,3-dioxolo[4,5-g]isoquinolin-5-yl]-1(3H)-isobenzofuranone
CAS Number1574555-20-6
PubChem CID71751220
IUPAC Name(3R)-6,7-dimethoxy-3-[(5S)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one
Molecular FormulaC20H19NO6
Molecular Weight369.4
XLogP2.3
Topological Polar Surface Area75.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Heavy Atom Count27
Formal Charge0
Complexity573
SMILES
COC1=C(C2=C(C=C1)[C@@H](OC2=O)[C@@H]3C4=CC5=C(C=C4CCN3)OCO5)OC
InChI
InChI=1S/C20H19NO6/c1-23-13-4-3-11-16(19(13)24-2)20(22)27-18(11)17-12-8-15-14(25-9-26-15)7-10(12)5-6-21-17/h3-4,7-8,17-18,21H,5-6,9H2,1-2H3/t17-,18+/m0/s1
InChIKey
VKUFOPJSFWVKKJ-ZWKOTPCHSA-N
Chemical Structure
2D Structure
2D structure of (3S)-rel-6,7-Dimethoxy-3-[(5R)-5,6,7,8-tetrahydro-1,3-dioxolo[4,5-g]isoquinolin-5-yl]-1(3H)-isobenzofuranone
CAS: 1574555-20-6
CID: 71751220
Formula: C20H19NO6
MW: 369.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight369.4
XLogP32.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Exact Mass369.12123733
Monoisotopic Mass369.12123733
Topological Polar Surface Area75.3 Ų
Heavy Atom Count27
Formal Charge0
Complexity573
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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