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

C20H22O4 — CID 51136421

IUPAC4-[(3S)-7-hydroxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]benzene-1,3-diol
SMILESCC(C)=CCc1c(O)ccc2c1OC[C@H](c1ccc(O)cc1O)C2
InChIInChI=1S/C20H22O4/c1-12(2)3-6-17-18(22)8-4-13-9-14(11-24-20(13)17)16-7-5-15(21)10-19(16)23/h3-5,7-8,10,14,21-23H,6,9,11H2,1-2H3/t14-/m1/s1
InChIKeyHJYNNFAPXVIBTD-CQSZACIVSA-N
MW326.39 g/mol
LogP4.03
Rot. Bonds3

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

4-[(3S)-7-hydroxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]benzene-1,3-diol (PubChem CID 51136421) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is 4-[(3S)-7-hydroxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(3S)-7-hydroxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]benzene-1,3-diol
PubChem CID51136421
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Name4-[(3S)-7-hydroxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]benzene-1,3-diol
SMILESCC(C)=CCc1c(O)ccc2c1OC[C@H](c1ccc(O)cc1O)C2
InChIInChI=1S/C20H22O4/c1-12(2)3-6-17-18(22)8-4-13-9-14(11-24-20(13)17)16-7-5-15(21)10-19(16)23/h3-5,7-8,10,14,21-23H,6,9,11H2,1-2H3/t14-/m1/s1
InChIKeyHJYNNFAPXVIBTD-CQSZACIVSA-N
XLogP4.03
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-7-hydroxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]benzene-1,3-diol?
The IUPAC name of 4-[(3S)-7-hydroxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]benzene-1,3-diol (CID 51136421) is 4-[(3S)-7-hydroxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]benzene-1,3-diol.
What is the SMILES notation for 4-[(3S)-7-hydroxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]benzene-1,3-diol?
The canonical SMILES for 4-[(3S)-7-hydroxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]benzene-1,3-diol is CC(C)=CCc1c(O)ccc2c1OC[C@H](c1ccc(O)cc1O)C2.
What is the InChIKey of 4-[(3S)-7-hydroxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]benzene-1,3-diol?
The InChIKey is HJYNNFAPXVIBTD-CQSZACIVSA-N. The full InChI is InChI=1S/C20H22O4/c1-12(2)3-6-17-18(22)8-4-13-9-14(11-24-20(13)17)16-7-5-15(21)10-19(16)23/h3-5,7-8,10,14,21-23H,6,9,11H2,1-2H3/t14-/m1/s1.
What are the key properties of 4-[(3S)-7-hydroxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]benzene-1,3-diol?
4-[(3S)-7-hydroxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]benzene-1,3-diol has a molecular weight of 326.39 g/mol, XLogP of 4.03, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-7-hydroxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]benzene-1,3-diol is sourced from PubChem (CID 51136421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).