(6R)-8,9-dihydroxy-3-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-methoxy-6H-pyrano[4,3-c]isochromen-1-one

C22H18O8 — CID 163025839

IUPAC(6R)-8,9-dihydroxy-3-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-methoxy-6H-pyrano[4,3-c]isochromen-1-one
SMILESCOc1cc(C=Cc2cc3c(c(=O)o2)-c2cc(O)c(O)cc2[C@H](OC)O3)ccc1O
InChIInChI=1S/C22H18O8/c1-27-18-7-11(4-6-15(18)23)3-5-12-8-19-20(21(26)29-12)13-9-16(24)17(25)10-14(13)22(28-2)30-19/h3-10,22-25H,1-2H3/t22-/m1/s1
InChIKeyUZQPGXYTBRUVFG-JOCHJYFZSA-N
MW410.38 g/mol
LogP3.64
Rot. Bonds4

About (6R)-8,9-dihydroxy-3-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-methoxy-6H-pyrano[4,3-c]isochromen-1-one

(6R)-8,9-dihydroxy-3-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-methoxy-6H-pyrano[4,3-c]isochromen-1-one (PubChem CID 163025839) has the molecular formula C22H18O8 and a molecular weight of 410.38 g/mol. Its IUPAC name is (6R)-8,9-dihydroxy-3-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-methoxy-6H-pyrano[4,3-c]isochromen-1-one.

Molecular Properties

Compound Name(6R)-8,9-dihydroxy-3-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-methoxy-6H-pyrano[4,3-c]isochromen-1-one
PubChem CID163025839
Molecular FormulaC22H18O8
Molecular Weight410.38 g/mol
Exact Mass410.10
IUPAC Name(6R)-8,9-dihydroxy-3-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-methoxy-6H-pyrano[4,3-c]isochromen-1-one
SMILESCOc1cc(C=Cc2cc3c(c(=O)o2)-c2cc(O)c(O)cc2[C@H](OC)O3)ccc1O
InChIInChI=1S/C22H18O8/c1-27-18-7-11(4-6-15(18)23)3-5-12-8-19-20(21(26)29-12)13-9-16(24)17(25)10-14(13)22(28-2)30-19/h3-10,22-25H,1-2H3/t22-/m1/s1
InChIKeyUZQPGXYTBRUVFG-JOCHJYFZSA-N
XLogP3.64
TPSA118.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze (6R)-8,9-dihydroxy-3-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-methoxy-6H-pyrano[4,3-c]isochromen-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6R)-3-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-8,9-dihydroxy-6-methoxy-6H-pyrano[4,3-c]isochromen-1-one
CID 163190702
3,4-dihydroxy-6-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyran-2-one
CID 155758617
2-[3-[2-(3,4-dihydroxyphenyl)ethenyl]-8,9-dihydroxy-1-oxo-6H-pyrano[4,3-c]isochromen-6-yl]acetic acid
CID 75990277
[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-eneperoxoate
CID 155779332
(2R)-6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-[(3,4-dihydroxyphenyl)methylidene]-2-methoxy-2-methylfuro[3,2-c]pyran-4-one
CID 162944984
4-[(E)-2-[3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]phenyl]ethenyl]-2-methoxyphenol
CID 11406193
4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-2-methoxyphenol
CID 10377070
4-[(E)-2-[3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1,2-oxazol-5-yl]ethenyl]-2-methoxyphenol
CID 135923992
3-(4-hydroxy-3-methoxyphenyl)prop-2-enal;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal
CID 172694499
3,6-bis[(4-hydroxy-3-methoxyphenyl)methylidene]piperazine-2,5-dione
CID 3391519
3-[4,5-dihydroxy-2-[2-(4-hydroxy-6-oxopyran-2-yl)ethenyl]phenyl]-6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxypyran-2-one
CID 71438997
ethane;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal
CID 145227199

Frequently Asked Questions

What is the IUPAC name of (6R)-8,9-dihydroxy-3-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-methoxy-6H-pyrano[4,3-c]isochromen-1-one?
The IUPAC name of (6R)-8,9-dihydroxy-3-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-methoxy-6H-pyrano[4,3-c]isochromen-1-one (CID 163025839) is (6R)-8,9-dihydroxy-3-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-methoxy-6H-pyrano[4,3-c]isochromen-1-one.
What is the SMILES notation for (6R)-8,9-dihydroxy-3-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-methoxy-6H-pyrano[4,3-c]isochromen-1-one?
The canonical SMILES for (6R)-8,9-dihydroxy-3-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-methoxy-6H-pyrano[4,3-c]isochromen-1-one is COc1cc(C=Cc2cc3c(c(=O)o2)-c2cc(O)c(O)cc2[C@H](OC)O3)ccc1O.
What is the InChIKey of (6R)-8,9-dihydroxy-3-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-methoxy-6H-pyrano[4,3-c]isochromen-1-one?
The InChIKey is UZQPGXYTBRUVFG-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H18O8/c1-27-18-7-11(4-6-15(18)23)3-5-12-8-19-20(21(26)29-12)13-9-16(24)17(25)10-14(13)22(28-2)30-19/h3-10,22-25H,1-2H3/t22-/m1/s1.
What are the key properties of (6R)-8,9-dihydroxy-3-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-methoxy-6H-pyrano[4,3-c]isochromen-1-one?
(6R)-8,9-dihydroxy-3-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-methoxy-6H-pyrano[4,3-c]isochromen-1-one has a molecular weight of 410.38 g/mol, XLogP of 3.64, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-8,9-dihydroxy-3-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-methoxy-6H-pyrano[4,3-c]isochromen-1-one is sourced from PubChem (CID 163025839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).