(2R,4S)-4,5,7-trimethoxy-8-(3-methylbut-2-enyl)-2-phenyl-3,4-dihydro-2H-chromene

C23H28O4 — CID 23872141

IUPAC(2R,4S)-4,5,7-trimethoxy-8-(3-methylbut-2-enyl)-2-phenyl-3,4-dihydro-2H-chromene
SMILESCOc1cc(OC)c2c(c1CC=C(C)C)O[C@@H](c1ccccc1)C[C@@H]2OC
InChIInChI=1S/C23H28O4/c1-15(2)11-12-17-19(24-3)14-21(26-5)22-20(25-4)13-18(27-23(17)22)16-9-7-6-8-10-16/h6-11,14,18,20H,12-13H2,1-5H3/t18-,20+/m1/s1
InChIKeyQYAYIWOQUZDATC-QUCCMNQESA-N
MW368.47 g/mol
LogP5.42
Rot. Bonds6

About (2R,4S)-4,5,7-trimethoxy-8-(3-methylbut-2-enyl)-2-phenyl-3,4-dihydro-2H-chromene

(2R,4S)-4,5,7-trimethoxy-8-(3-methylbut-2-enyl)-2-phenyl-3,4-dihydro-2H-chromene (PubChem CID 23872141) has the molecular formula C23H28O4 and a molecular weight of 368.47 g/mol. Its IUPAC name is (2R,4S)-4,5,7-trimethoxy-8-(3-methylbut-2-enyl)-2-phenyl-3,4-dihydro-2H-chromene.

Molecular Properties

Compound Name(2R,4S)-4,5,7-trimethoxy-8-(3-methylbut-2-enyl)-2-phenyl-3,4-dihydro-2H-chromene
PubChem CID23872141
Molecular FormulaC23H28O4
Molecular Weight368.47 g/mol
Exact Mass368.20
IUPAC Name(2R,4S)-4,5,7-trimethoxy-8-(3-methylbut-2-enyl)-2-phenyl-3,4-dihydro-2H-chromene
SMILESCOc1cc(OC)c2c(c1CC=C(C)C)O[C@@H](c1ccccc1)C[C@@H]2OC
InChIInChI=1S/C23H28O4/c1-15(2)11-12-17-19(24-3)14-21(26-5)22-20(25-4)13-18(27-23(17)22)16-9-7-6-8-10-16/h6-11,14,18,20H,12-13H2,1-5H3/t18-,20+/m1/s1
InChIKeyQYAYIWOQUZDATC-QUCCMNQESA-N
XLogP5.42
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.47
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5,7-dimethoxy-8-(3-methylbut-2-enyl)-2-phenyl-3,4-dihydro-2H-chromen-4-ol
CID 3536735
[(2S)-5-acetyloxy-8-(3-methylbut-2-enyl)-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl] acetate
CID 6575957
(2S)-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 42608075
(2S,4S)-5,7-dimethoxy-2-phenyl-3,4-dihydro-2H-chromen-4-ol
CID 10755627
(2S)-5,7-dihydroxy-6-methoxy-8-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one
CID 15895373
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 42608077
2-(4-bromophenyl)-7-hydroxy-5-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 166172034
(2S)-7-hydroxy-6,8-bis(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one
CID 162844838
1,3-dimethoxy-2-(3-methylbut-2-enyl)benzene
CID 54284542
5-methoxy-7,7-dimethyl-2-phenyl-3,4-dihydro-2H-pyrano[3,4-h]chromen-4-ol
CID 162919446
(2S,4R)-2-(4-hydroxyphenyl)-7-methoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-4-ol
CID 78425886
(2S)-5,7-dimethoxy-8-(methoxymethyl)-2-phenyl-2,3-dihydrochromen-4-one
CID 162807777

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4,5,7-trimethoxy-8-(3-methylbut-2-enyl)-2-phenyl-3,4-dihydro-2H-chromene?
The IUPAC name of (2R,4S)-4,5,7-trimethoxy-8-(3-methylbut-2-enyl)-2-phenyl-3,4-dihydro-2H-chromene (CID 23872141) is (2R,4S)-4,5,7-trimethoxy-8-(3-methylbut-2-enyl)-2-phenyl-3,4-dihydro-2H-chromene.
What is the SMILES notation for (2R,4S)-4,5,7-trimethoxy-8-(3-methylbut-2-enyl)-2-phenyl-3,4-dihydro-2H-chromene?
The canonical SMILES for (2R,4S)-4,5,7-trimethoxy-8-(3-methylbut-2-enyl)-2-phenyl-3,4-dihydro-2H-chromene is COc1cc(OC)c2c(c1CC=C(C)C)O[C@@H](c1ccccc1)C[C@@H]2OC.
What is the InChIKey of (2R,4S)-4,5,7-trimethoxy-8-(3-methylbut-2-enyl)-2-phenyl-3,4-dihydro-2H-chromene?
The InChIKey is QYAYIWOQUZDATC-QUCCMNQESA-N. The full InChI is InChI=1S/C23H28O4/c1-15(2)11-12-17-19(24-3)14-21(26-5)22-20(25-4)13-18(27-23(17)22)16-9-7-6-8-10-16/h6-11,14,18,20H,12-13H2,1-5H3/t18-,20+/m1/s1.
What are the key properties of (2R,4S)-4,5,7-trimethoxy-8-(3-methylbut-2-enyl)-2-phenyl-3,4-dihydro-2H-chromene?
(2R,4S)-4,5,7-trimethoxy-8-(3-methylbut-2-enyl)-2-phenyl-3,4-dihydro-2H-chromene has a molecular weight of 368.47 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4,5,7-trimethoxy-8-(3-methylbut-2-enyl)-2-phenyl-3,4-dihydro-2H-chromene is sourced from PubChem (CID 23872141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).