4-[(2S)-8-(4-hydroxy-3-methylbut-2-enyl)-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzene-1,3-diol

C21H24O5 — CID 162928973

IUPAC4-[(2S)-8-(4-hydroxy-3-methylbut-2-enyl)-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzene-1,3-diol
SMILESCOc1ccc2c(c1CC=C(C)CO)O[C@H](c1ccc(O)cc1O)CC2
InChIInChI=1S/C21H24O5/c1-13(12-22)3-7-17-19(25-2)9-4-14-5-10-20(26-21(14)17)16-8-6-15(23)11-18(16)24/h3-4,6,8-9,11,20,22-24H,5,7,10,12H2,1-2H3/t20-/m0/s1
InChIKeyZWYKFLRPPQSGJI-FQEVSTJZSA-N
MW356.42 g/mol
LogP3.65
Rot. Bonds5

About 4-[(2S)-8-(4-hydroxy-3-methylbut-2-enyl)-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzene-1,3-diol

4-[(2S)-8-(4-hydroxy-3-methylbut-2-enyl)-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzene-1,3-diol (PubChem CID 162928973) has the molecular formula C21H24O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is 4-[(2S)-8-(4-hydroxy-3-methylbut-2-enyl)-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(2S)-8-(4-hydroxy-3-methylbut-2-enyl)-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzene-1,3-diol
PubChem CID162928973
Molecular FormulaC21H24O5
Molecular Weight356.42 g/mol
Exact Mass356.16
IUPAC Name4-[(2S)-8-(4-hydroxy-3-methylbut-2-enyl)-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzene-1,3-diol
SMILESCOc1ccc2c(c1CC=C(C)CO)O[C@H](c1ccc(O)cc1O)CC2
InChIInChI=1S/C21H24O5/c1-13(12-22)3-7-17-19(25-2)9-4-14-5-10-20(26-21(14)17)16-8-6-15(23)11-18(16)24/h3-4,6,8-9,11,20,22-24H,5,7,10,12H2,1-2H3/t20-/m0/s1
InChIKeyZWYKFLRPPQSGJI-FQEVSTJZSA-N
XLogP3.65
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(2S)-8-(4-hydroxy-3-methylbut-2-enyl)-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzene-1,3-diol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-8-(4-hydroxy-3-methylbut-2-enyl)-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzene-1,3-diol?
The IUPAC name of 4-[(2S)-8-(4-hydroxy-3-methylbut-2-enyl)-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzene-1,3-diol (CID 162928973) is 4-[(2S)-8-(4-hydroxy-3-methylbut-2-enyl)-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzene-1,3-diol.
What is the SMILES notation for 4-[(2S)-8-(4-hydroxy-3-methylbut-2-enyl)-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzene-1,3-diol?
The canonical SMILES for 4-[(2S)-8-(4-hydroxy-3-methylbut-2-enyl)-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzene-1,3-diol is COc1ccc2c(c1CC=C(C)CO)O[C@H](c1ccc(O)cc1O)CC2.
What is the InChIKey of 4-[(2S)-8-(4-hydroxy-3-methylbut-2-enyl)-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzene-1,3-diol?
The InChIKey is ZWYKFLRPPQSGJI-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H24O5/c1-13(12-22)3-7-17-19(25-2)9-4-14-5-10-20(26-21(14)17)16-8-6-15(23)11-18(16)24/h3-4,6,8-9,11,20,22-24H,5,7,10,12H2,1-2H3/t20-/m0/s1.
What are the key properties of 4-[(2S)-8-(4-hydroxy-3-methylbut-2-enyl)-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzene-1,3-diol?
4-[(2S)-8-(4-hydroxy-3-methylbut-2-enyl)-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzene-1,3-diol has a molecular weight of 356.42 g/mol, XLogP of 3.65, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-8-(4-hydroxy-3-methylbut-2-enyl)-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzene-1,3-diol is sourced from PubChem (CID 162928973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).