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9-(1,3-benzodioxol-5-yl)-4-[(3R,4R,5R)-3-hydroxy-4,5-dimethoxy-tetrahydropyran-2-yl]oxy-6,7-dimethoxy-3H-benzo[f]isobenzofuran-1-one

HCID 442833
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Basic information

CAS
25047-48-7
Standard SMILES
COc1cc2c(OC3OC[C@@H](OC)[C@H](OC)[C@H]3O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3
InChIKey
FCOQWUOWHWHTJP-URRSQCJUSA-N
Molecular formula
C28H28O11
Average molar mass
540.5 g/mol
Monoisotopic mass
540.16316171

Overview

cleistanthin A has been reported in Cleistanthus collinus and Phyllanthus taxodiifolius with data available.

Names & identifiers

Preferred name
9-(1,3-benzodioxol-5-yl)-4-[(3R,4R,5R)-3-hydroxy-4,5-dimethoxy-tetrahydropyran-2-yl]oxy-6,7-dimethoxy-3H-benzo[f]isobenzofuran-1-one
IUPAC
9-(1,3-benzodioxol-5-yl)-4-[(3R,4R,5R)-3-hydroxy-4,5-dimethoxyoxan-2-yl]oxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one
English name
Cleistanthin
Molecular formula
C28H28O11
Molecular weight
540.52

Names & synonyms

Cleistanthin AC105489-(1,3-benzodioxol-5-yl)-4-[(3R,4R,5R)-3-hydroxy-4,5-dimethoxyoxan-2-yl]oxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one9-(1,3-benzodioxol-5-yl)-4-[(3R,4R,5R)-3-hydroxy-4,5-dimethoxy-tetrahydropyran-2-yl]oxy-6,7-dimethoxy-3H-benzo[f]isobenzofuran-1-oneAC1L9DH8SureCN515785SureCN10018123SCHEMBL515785SCHEMBL10018123SCHEMBL29370226DTXSID009479069-(2H-1,3-Benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-1,3-dihydronaphtho[2,3-c]furan-4-yl 3,4-di-O-methyl-D-xylopyranoside
Show more names
Cleistanthin9-(1,3-Benzodioxol-5-yl)-4-[(3-O,4-O-dimethyl-D-xylopyranosyl)oxy]-6,7-dimethoxynaphtho[2,3-c]furan-1(3H)-oneNaphtho[2,3-c]furan-1(3H)-one, 9-(1,3-benzodioxol-5-yl)-4-[(3,4-di-O-methyl-D-xylopyranosyl)oxy]-6,7-dimethoxy-
9-(2H-1,3-Benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-1,3-dihydronaphtho[2,3-c]furan-4-yl 3,4-di-O-methylpentopyranoside

Database identifiers

CAS
25047-48-7
PubChem CID
442833
DTXSID
DTXSID00947906
Nikkaji
J37.172F

Properties

Computed structural properties

XLogP
3
Topological polar surface area
120 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
11
Rotatable bonds
7
Heavy atoms
39
Formal charge
0
Complexity
857

Physicochemical properties

Melting point
135.5 °C · 135.5°C
Boiling point
535.98 °C · 535.98°C (rough estimate)
Density
1.2852 · 1.2852 (rough estimate)
refractive index
1.597 · 1.5970 (estimate)
pka
12.557 · 12.557±0.70(predicted)
EWG's Food Scores
1 · 1

Chemistry & industry

Additional notes · 1 item

DefinitionChEBI: A member of the class of cleistanthins that is the 4-O-3,4-di-O-methyl-beta-D-xylopyranoside of 1,3-dihydronaphtho[2,3-c]furan-4-ol which is substituted by an oxo group at position 1, methoxy groups at positions 6 and 7, and a 1,3-benzodioxol-5-yl group at position 9. It is one of the toxic principles in Cleistanthus collinus.

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