(2S,4R)-2-(4-hydroxyphenyl)-7-methoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-4-ol

C21H24O4 — CID 78425886

IUPAC(2S,4R)-2-(4-hydroxyphenyl)-7-methoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-4-ol
SMILESCOc1cc2c(cc1CC=C(C)C)[C@H](O)C[C@@H](c1ccc(O)cc1)O2
InChIInChI=1S/C21H24O4/c1-13(2)4-5-15-10-17-18(23)11-20(14-6-8-16(22)9-7-14)25-21(17)12-19(15)24-3/h4,6-10,12,18,20,22-23H,5,11H2,1-3H3/t18-,20+/m1/s1
InChIKeyJVWRNGRTFYPZBX-QUCCMNQESA-N
MW340.42 g/mol
LogP4.47
Rot. Bonds4

About (2S,4R)-2-(4-hydroxyphenyl)-7-methoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-4-ol

(2S,4R)-2-(4-hydroxyphenyl)-7-methoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-4-ol (PubChem CID 78425886) has the molecular formula C21H24O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is (2S,4R)-2-(4-hydroxyphenyl)-7-methoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-4-ol.

Molecular Properties

Compound Name(2S,4R)-2-(4-hydroxyphenyl)-7-methoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-4-ol
PubChem CID78425886
Molecular FormulaC21H24O4
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Name(2S,4R)-2-(4-hydroxyphenyl)-7-methoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-4-ol
SMILESCOc1cc2c(cc1CC=C(C)C)[C@H](O)C[C@@H](c1ccc(O)cc1)O2
InChIInChI=1S/C21H24O4/c1-13(2)4-5-15-10-17-18(23)11-20(14-6-8-16(22)9-7-14)25-21(17)12-19(15)24-3/h4,6-10,12,18,20,22-23H,5,11H2,1-3H3/t18-,20+/m1/s1
InChIKeyJVWRNGRTFYPZBX-QUCCMNQESA-N
XLogP4.47
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-hydroxyphenyl)-6-methyl-3,4-dihydro-2H-chromen-4-ol
CID 114715244
9-methoxy-8-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol
CID 162978049
(4S)-6-bromo-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-ol
CID 104951295
4-methoxy-3-(3-methylbut-2-enyl)phenol
CID 101027686
(4R)-2-(4-ethylphenyl)-6-methoxy-3,4-dihydro-2H-chromen-4-ol
CID 104951076
2-(2-methoxyphenyl)-3,4-dihydro-2H-chromene-4,6-diol
CID 161182223
(4R)-2-(4-chlorophenyl)-6-methoxy-3,4-dihydro-2H-chromen-4-ol
CID 104951026
4-(4-amino-7-methoxy-3,4-dihydro-2H-chromen-2-yl)phenol
CID 114708803
7-hydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 5321775
(4S)-7-methoxy-2-phenyl-3,4-dihydro-2H-chromen-4-ol
CID 104948683
(6aR,11aR)-3,9-dimethoxy-4,8-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene
CID 163020715
(6aS,11aS)-3,9-dimethoxy-4,8-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene
CID 163020714

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-(4-hydroxyphenyl)-7-methoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-4-ol?
The IUPAC name of (2S,4R)-2-(4-hydroxyphenyl)-7-methoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-4-ol (CID 78425886) is (2S,4R)-2-(4-hydroxyphenyl)-7-methoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-4-ol.
What is the SMILES notation for (2S,4R)-2-(4-hydroxyphenyl)-7-methoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-4-ol?
The canonical SMILES for (2S,4R)-2-(4-hydroxyphenyl)-7-methoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-4-ol is COc1cc2c(cc1CC=C(C)C)[C@H](O)C[C@@H](c1ccc(O)cc1)O2.
What is the InChIKey of (2S,4R)-2-(4-hydroxyphenyl)-7-methoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-4-ol?
The InChIKey is JVWRNGRTFYPZBX-QUCCMNQESA-N. The full InChI is InChI=1S/C21H24O4/c1-13(2)4-5-15-10-17-18(23)11-20(14-6-8-16(22)9-7-14)25-21(17)12-19(15)24-3/h4,6-10,12,18,20,22-23H,5,11H2,1-3H3/t18-,20+/m1/s1.
What are the key properties of (2S,4R)-2-(4-hydroxyphenyl)-7-methoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-4-ol?
(2S,4R)-2-(4-hydroxyphenyl)-7-methoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-4-ol has a molecular weight of 340.42 g/mol, XLogP of 4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-(4-hydroxyphenyl)-7-methoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-4-ol is sourced from PubChem (CID 78425886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).