(2S,3S)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-[(E)-3-methylbut-1-enyl]-2,3-dihydrochromen-4-one

C20H20O7 — CID 163067764

IUPAC(2S,3S)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-[(E)-3-methylbut-1-enyl]-2,3-dihydrochromen-4-one
SMILESCC(C)/C=C/c1c(O)cc2c(c1O)C(=O)[C@@H](O)[C@H](c1ccc(O)cc1O)O2
InChIInChI=1S/C20H20O7/c1-9(2)3-5-11-14(23)8-15-16(17(11)24)18(25)19(26)20(27-15)12-6-4-10(21)7-13(12)22/h3-9,19-24,26H,1-2H3/b5-3+/t19-,20+/m1/s1
InChIKeyAWVLLCIFSAKNJE-BWXLTGRJSA-N
MW372.37 g/mol
LogP2.86
Rot. Bonds3

About (2S,3S)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-[(E)-3-methylbut-1-enyl]-2,3-dihydrochromen-4-one

(2S,3S)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-[(E)-3-methylbut-1-enyl]-2,3-dihydrochromen-4-one (PubChem CID 163067764) has the molecular formula C20H20O7 and a molecular weight of 372.37 g/mol. Its IUPAC name is (2S,3S)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-[(E)-3-methylbut-1-enyl]-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2S,3S)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-[(E)-3-methylbut-1-enyl]-2,3-dihydrochromen-4-one
PubChem CID163067764
Molecular FormulaC20H20O7
Molecular Weight372.37 g/mol
Exact Mass372.12
IUPAC Name(2S,3S)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-[(E)-3-methylbut-1-enyl]-2,3-dihydrochromen-4-one
SMILESCC(C)/C=C/c1c(O)cc2c(c1O)C(=O)[C@@H](O)[C@H](c1ccc(O)cc1O)O2
InChIInChI=1S/C20H20O7/c1-9(2)3-5-11-14(23)8-15-16(17(11)24)18(25)19(26)20(27-15)12-6-4-10(21)7-13(12)22/h3-9,19-24,26H,1-2H3/b5-3+/t19-,20+/m1/s1
InChIKeyAWVLLCIFSAKNJE-BWXLTGRJSA-N
XLogP2.86
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 52.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2S,3S)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-[(E)-3-methylbut-1-enyl]-2,3-dihydrochromen-4-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

(2R,3R)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 71473351
(7R,8R)-8-(2,4-dihydroxyphenyl)-5,7-dihydroxy-2,2-dimethyl-7,8-dihydropyrano[3,2-g]chromen-6-one
CID 71473387
(2R,3R)-2-(2,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 102444397
2-(2,6-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one
CID 71307292
2-[4,5-dihydroxy-2-(hydroxymethyl)phenyl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one
CID 163067541
3,5,7-trihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 14540008
(2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-6-[(1R)-1-(4-hydroxyphenyl)ethyl]-7-methoxy-2,3-dihydrochromen-4-one
CID 162946913
(2S,3R)-3,7-dihydroxy-2-(4-hydroxyphenyl)-5-methoxy-6-methyl-2,3-dihydrochromen-4-one
CID 162934558
(3R)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(3-methylbut-2-enyl)-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-2,3-dihydrochromen-4-one
CID 5318900
(2R,3R)-3,5,7-trihydroxy-2-[(2S,3S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2,3-dihydrochromen-4-one
CID 44514220
(2R,3R)-3,5,7-trihydroxy-2-[(2R,3R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2,3-dihydrochromen-4-one
CID 44514221
6-[2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one
CID 14161596

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-[(E)-3-methylbut-1-enyl]-2,3-dihydrochromen-4-one?
The IUPAC name of (2S,3S)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-[(E)-3-methylbut-1-enyl]-2,3-dihydrochromen-4-one (CID 163067764) is (2S,3S)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-[(E)-3-methylbut-1-enyl]-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2S,3S)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-[(E)-3-methylbut-1-enyl]-2,3-dihydrochromen-4-one?
The canonical SMILES for (2S,3S)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-[(E)-3-methylbut-1-enyl]-2,3-dihydrochromen-4-one is CC(C)/C=C/c1c(O)cc2c(c1O)C(=O)[C@@H](O)[C@H](c1ccc(O)cc1O)O2.
What is the InChIKey of (2S,3S)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-[(E)-3-methylbut-1-enyl]-2,3-dihydrochromen-4-one?
The InChIKey is AWVLLCIFSAKNJE-BWXLTGRJSA-N. The full InChI is InChI=1S/C20H20O7/c1-9(2)3-5-11-14(23)8-15-16(17(11)24)18(25)19(26)20(27-15)12-6-4-10(21)7-13(12)22/h3-9,19-24,26H,1-2H3/b5-3+/t19-,20+/m1/s1.
What are the key properties of (2S,3S)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-[(E)-3-methylbut-1-enyl]-2,3-dihydrochromen-4-one?
(2S,3S)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-[(E)-3-methylbut-1-enyl]-2,3-dihydrochromen-4-one has a molecular weight of 372.37 g/mol, XLogP of 2.86, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-[(E)-3-methylbut-1-enyl]-2,3-dihydrochromen-4-one is sourced from PubChem (CID 163067764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).