(3S,4R)-4-[2,4-dihydroxy-6-(2-oxopropyl)phenyl]-6,8-dihydroxy-7-methoxy-3-methyl-3,4-dihydroisochromen-1-one

C20H20O8 — CID 38358835

IUPAC(3S,4R)-4-[2,4-dihydroxy-6-(2-oxopropyl)phenyl]-6,8-dihydroxy-7-methoxy-3-methyl-3,4-dihydroisochromen-1-one
SMILESCOc1c(O)cc2c(c1O)C(=O)O[C@@H](C)[C@H]2c1c(O)cc(O)cc1CC(C)=O
InChIInChI=1S/C20H20O8/c1-8(21)4-10-5-11(22)6-13(23)16(10)15-9(2)28-20(26)17-12(15)7-14(24)19(27-3)18(17)25/h5-7,9,15,22-25H,4H2,1-3H3/t9-,15+/m0/s1
InChIKeyWWRKPZJOLNCLEL-BJOHPYRUSA-N
MW388.37 g/mol
LogP2.34
Rot. Bonds4

About (3S,4R)-4-[2,4-dihydroxy-6-(2-oxopropyl)phenyl]-6,8-dihydroxy-7-methoxy-3-methyl-3,4-dihydroisochromen-1-one

(3S,4R)-4-[2,4-dihydroxy-6-(2-oxopropyl)phenyl]-6,8-dihydroxy-7-methoxy-3-methyl-3,4-dihydroisochromen-1-one (PubChem CID 38358835) has the molecular formula C20H20O8 and a molecular weight of 388.37 g/mol. Its IUPAC name is (3S,4R)-4-[2,4-dihydroxy-6-(2-oxopropyl)phenyl]-6,8-dihydroxy-7-methoxy-3-methyl-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name(3S,4R)-4-[2,4-dihydroxy-6-(2-oxopropyl)phenyl]-6,8-dihydroxy-7-methoxy-3-methyl-3,4-dihydroisochromen-1-one
PubChem CID38358835
Molecular FormulaC20H20O8
Molecular Weight388.37 g/mol
Exact Mass388.12
IUPAC Name(3S,4R)-4-[2,4-dihydroxy-6-(2-oxopropyl)phenyl]-6,8-dihydroxy-7-methoxy-3-methyl-3,4-dihydroisochromen-1-one
SMILESCOc1c(O)cc2c(c1O)C(=O)O[C@@H](C)[C@H]2c1c(O)cc(O)cc1CC(C)=O
InChIInChI=1S/C20H20O8/c1-8(21)4-10-5-11(22)6-13(23)16(10)15-9(2)28-20(26)17-12(15)7-14(24)19(27-3)18(17)25/h5-7,9,15,22-25H,4H2,1-3H3/t9-,15+/m0/s1
InChIKeyWWRKPZJOLNCLEL-BJOHPYRUSA-N
XLogP2.34
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (3S,4R)-4-[2,4-dihydroxy-6-(2-oxopropyl)phenyl]-6,8-dihydroxy-7-methoxy-3-methyl-3,4-dihydroisochromen-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

(3S,4R)-6,8-dihydroxy-7-methoxy-3-methyl-4-(2-methyl-6-oxopyran-4-yl)oxy-3,4-dihydroisochromen-1-one
CID 38362257
4-chloro-6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one
CID 85100035
(3S,4S)-4,8-dihydroxy-6-methoxy-3-methyl-3,4-dihydroisochromen-1-one
CID 93061334
(3R,4S)-5,8-dihydroxy-4-methoxy-3,7-dimethyl-3,4-dihydroisochromen-1-one
CID 155937314
4,7,8-trihydroxy-3-methyl-3,4-dihydroisochromen-1-one
CID 133052579
[5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate
CID 3512642
(3S,4S)-3,4,6,8-tetrahydroxy-7-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 132512649
(7R,8S,13R)-3,8,13,19,26-pentahydroxy-15-methoxy-7-methyl-6-oxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2,4(9),10,15,18(23),19,21,25-nonaene-5,17,24-trione
CID 162958637
1-(3-chloro-2-hydroxy-4-methoxy-5-methylphenyl)propan-2-one
CID 84792455
5,7-dihydroxy-6-methoxy-3H-2-benzofuran-1-one
CID 102295970
4-[(1R)-4,6-dihydroxy-3-oxo-1H-2-benzofuran-1-yl]-3,5-dihydroxybenzoic acid
CID 162964656
7-hydroxy-8-methoxy-3,5-dimethyl-3,4-dihydroisochromen-1-one
CID 163116437

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[2,4-dihydroxy-6-(2-oxopropyl)phenyl]-6,8-dihydroxy-7-methoxy-3-methyl-3,4-dihydroisochromen-1-one?
The IUPAC name of (3S,4R)-4-[2,4-dihydroxy-6-(2-oxopropyl)phenyl]-6,8-dihydroxy-7-methoxy-3-methyl-3,4-dihydroisochromen-1-one (CID 38358835) is (3S,4R)-4-[2,4-dihydroxy-6-(2-oxopropyl)phenyl]-6,8-dihydroxy-7-methoxy-3-methyl-3,4-dihydroisochromen-1-one.
What is the SMILES notation for (3S,4R)-4-[2,4-dihydroxy-6-(2-oxopropyl)phenyl]-6,8-dihydroxy-7-methoxy-3-methyl-3,4-dihydroisochromen-1-one?
The canonical SMILES for (3S,4R)-4-[2,4-dihydroxy-6-(2-oxopropyl)phenyl]-6,8-dihydroxy-7-methoxy-3-methyl-3,4-dihydroisochromen-1-one is COc1c(O)cc2c(c1O)C(=O)O[C@@H](C)[C@H]2c1c(O)cc(O)cc1CC(C)=O.
What is the InChIKey of (3S,4R)-4-[2,4-dihydroxy-6-(2-oxopropyl)phenyl]-6,8-dihydroxy-7-methoxy-3-methyl-3,4-dihydroisochromen-1-one?
The InChIKey is WWRKPZJOLNCLEL-BJOHPYRUSA-N. The full InChI is InChI=1S/C20H20O8/c1-8(21)4-10-5-11(22)6-13(23)16(10)15-9(2)28-20(26)17-12(15)7-14(24)19(27-3)18(17)25/h5-7,9,15,22-25H,4H2,1-3H3/t9-,15+/m0/s1.
What are the key properties of (3S,4R)-4-[2,4-dihydroxy-6-(2-oxopropyl)phenyl]-6,8-dihydroxy-7-methoxy-3-methyl-3,4-dihydroisochromen-1-one?
(3S,4R)-4-[2,4-dihydroxy-6-(2-oxopropyl)phenyl]-6,8-dihydroxy-7-methoxy-3-methyl-3,4-dihydroisochromen-1-one has a molecular weight of 388.37 g/mol, XLogP of 2.34, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[2,4-dihydroxy-6-(2-oxopropyl)phenyl]-6,8-dihydroxy-7-methoxy-3-methyl-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 38358835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).