4-[(2S,3R)-3-hydroxy-2,3-dihydro-1-benzofuran-2-yl]-5,7,8-trimethylchromen-2-one

C20H18O4 — CID 908018

IUPAC4-[(2S,3R)-3-hydroxy-2,3-dihydro-1-benzofuran-2-yl]-5,7,8-trimethylchromen-2-one
SMILESCc1cc(C)c2c([C@@H]3Oc4ccccc4[C@H]3O)cc(=O)oc2c1C
InChIInChI=1S/C20H18O4/c1-10-8-11(2)17-14(9-16(21)24-19(17)12(10)3)20-18(22)13-6-4-5-7-15(13)23-20/h4-9,18,20,22H,1-3H3/t18-,20+/m1/s1
InChIKeyLWUSYRIVKKUHAD-QUCCMNQESA-N
MW322.36 g/mol
LogP3.89
Rot. Bonds1

About 4-[(2S,3R)-3-hydroxy-2,3-dihydro-1-benzofuran-2-yl]-5,7,8-trimethylchromen-2-one

4-[(2S,3R)-3-hydroxy-2,3-dihydro-1-benzofuran-2-yl]-5,7,8-trimethylchromen-2-one (PubChem CID 908018) has the molecular formula C20H18O4 and a molecular weight of 322.36 g/mol. Its IUPAC name is 4-[(2S,3R)-3-hydroxy-2,3-dihydro-1-benzofuran-2-yl]-5,7,8-trimethylchromen-2-one.

Molecular Properties

Compound Name4-[(2S,3R)-3-hydroxy-2,3-dihydro-1-benzofuran-2-yl]-5,7,8-trimethylchromen-2-one
PubChem CID908018
Molecular FormulaC20H18O4
Molecular Weight322.36 g/mol
Exact Mass322.12
IUPAC Name4-[(2S,3R)-3-hydroxy-2,3-dihydro-1-benzofuran-2-yl]-5,7,8-trimethylchromen-2-one
SMILESCc1cc(C)c2c([C@@H]3Oc4ccccc4[C@H]3O)cc(=O)oc2c1C
InChIInChI=1S/C20H18O4/c1-10-8-11(2)17-14(9-16(21)24-19(17)12(10)3)20-18(22)13-6-4-5-7-15(13)23-20/h4-9,18,20,22H,1-3H3/t18-,20+/m1/s1
InChIKeyLWUSYRIVKKUHAD-QUCCMNQESA-N
XLogP3.89
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 4-[(2S,3R)-3-hydroxy-2,3-dihydro-1-benzofuran-2-yl]-5,7,8-trimethylchromen-2-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

(2S,3R)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-3-ol
CID 134958179
(1S,9R,16S)-8,17-dioxatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-16-ol
CID 139180489
(4R)-2-(2,3-dimethylphenyl)-3,4-dihydro-2H-chromen-4-ol
CID 104950152
10-(2,2-dibromoethenyl)-4-methylazuleno[2,1-b]pyran-2-one
CID 102144651
7,8-dimethyl-4-(phenoxymethyl)chromen-2-one
CID 7818186
(2R,3S,4R)-3-amino-2-phenyl-3,4-dihydro-2H-chromen-4-ol
CID 11042883
15,16-dimethyltricyclo[9.3.1.14,8]hexadeca-1(15),4(16),5,7,11,13-hexaene-2,3,9,10-tetrol
CID 15429795
7,8,10-trimethyl-4-phenyl-3,4-dihydropyrano[3,2-c]chromene-2,5-dione
CID 102552242
(3S,4R)-3-methyl-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-ol
CID 53359511
4-[[benzyl(methyl)amino]methyl]-7,8-dimethylchromen-2-one
CID 943563
1-methyl-2a,7b-dihydro-1H-cyclobuta[b][1]benzofuran-2-one
CID 11194617
4-methyl-7,7a,13a,14-tetrahydrochromeno[8,7-b]oxanthren-2-one
CID 100988378

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3R)-3-hydroxy-2,3-dihydro-1-benzofuran-2-yl]-5,7,8-trimethylchromen-2-one?
The IUPAC name of 4-[(2S,3R)-3-hydroxy-2,3-dihydro-1-benzofuran-2-yl]-5,7,8-trimethylchromen-2-one (CID 908018) is 4-[(2S,3R)-3-hydroxy-2,3-dihydro-1-benzofuran-2-yl]-5,7,8-trimethylchromen-2-one.
What is the SMILES notation for 4-[(2S,3R)-3-hydroxy-2,3-dihydro-1-benzofuran-2-yl]-5,7,8-trimethylchromen-2-one?
The canonical SMILES for 4-[(2S,3R)-3-hydroxy-2,3-dihydro-1-benzofuran-2-yl]-5,7,8-trimethylchromen-2-one is Cc1cc(C)c2c([C@@H]3Oc4ccccc4[C@H]3O)cc(=O)oc2c1C.
What is the InChIKey of 4-[(2S,3R)-3-hydroxy-2,3-dihydro-1-benzofuran-2-yl]-5,7,8-trimethylchromen-2-one?
The InChIKey is LWUSYRIVKKUHAD-QUCCMNQESA-N. The full InChI is InChI=1S/C20H18O4/c1-10-8-11(2)17-14(9-16(21)24-19(17)12(10)3)20-18(22)13-6-4-5-7-15(13)23-20/h4-9,18,20,22H,1-3H3/t18-,20+/m1/s1.
What are the key properties of 4-[(2S,3R)-3-hydroxy-2,3-dihydro-1-benzofuran-2-yl]-5,7,8-trimethylchromen-2-one?
4-[(2S,3R)-3-hydroxy-2,3-dihydro-1-benzofuran-2-yl]-5,7,8-trimethylchromen-2-one has a molecular weight of 322.36 g/mol, XLogP of 3.89, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3R)-3-hydroxy-2,3-dihydro-1-benzofuran-2-yl]-5,7,8-trimethylchromen-2-one is sourced from PubChem (CID 908018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).