[(2S)-5-acetyloxy-8-(3-methylbut-2-enyl)-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl] acetate

C24H24O6 — CID 6575957

IUPAC[(2S)-5-acetyloxy-8-(3-methylbut-2-enyl)-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl] acetate
SMILESCC(=O)Oc1cc(OC(C)=O)c2c(c1CC=C(C)C)O[C@H](c1ccccc1)CC2=O
InChIInChI=1S/C24H24O6/c1-14(2)10-11-18-21(28-15(3)25)13-22(29-16(4)26)23-19(27)12-20(30-24(18)23)17-8-6-5-7-9-17/h5-10,13,20H,11-12H2,1-4H3/t20-/m0/s1
InChIKeyZWTXAHLNCWXTAY-FQEVSTJZSA-N
MW408.45 g/mol
LogP4.75
Rot. Bonds5

About [(2S)-5-acetyloxy-8-(3-methylbut-2-enyl)-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl] acetate

[(2S)-5-acetyloxy-8-(3-methylbut-2-enyl)-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl] acetate (PubChem CID 6575957) has the molecular formula C24H24O6 and a molecular weight of 408.45 g/mol. Its IUPAC name is [(2S)-5-acetyloxy-8-(3-methylbut-2-enyl)-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl] acetate.

Molecular Properties

Compound Name[(2S)-5-acetyloxy-8-(3-methylbut-2-enyl)-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl] acetate
PubChem CID6575957
Molecular FormulaC24H24O6
Molecular Weight408.45 g/mol
Exact Mass408.16
IUPAC Name[(2S)-5-acetyloxy-8-(3-methylbut-2-enyl)-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl] acetate
SMILESCC(=O)Oc1cc(OC(C)=O)c2c(c1CC=C(C)C)O[C@H](c1ccccc1)CC2=O
InChIInChI=1S/C24H24O6/c1-14(2)10-11-18-21(28-15(3)25)13-22(29-16(4)26)23-19(27)12-20(30-24(18)23)17-8-6-5-7-9-17/h5-10,13,20H,11-12H2,1-4H3/t20-/m0/s1
InChIKeyZWTXAHLNCWXTAY-FQEVSTJZSA-N
XLogP4.75
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-5,7-dihydroxy-6-methoxy-8-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one
CID 15895373
2-(4-bromophenyl)-7-hydroxy-5-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 166172034
(2S)-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 42608075
(2S)-7-hydroxy-6,8-bis(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one
CID 162844838
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 42608077
5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydropyrano[2,3-h]chromen-4-one
CID 42607884
(2S)-8-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one
CID 73352327
(2S)-5,7-dimethoxy-8-(methoxymethyl)-2-phenyl-2,3-dihydrochromen-4-one
CID 162807777
2-(4-chlorophenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 139750919
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 14259000
5,7-dimethoxy-8-(3-methylbut-2-enyl)-2-phenyl-3,4-dihydro-2H-chromen-4-ol
CID 3536735
(8S)-2,2-dimethyl-10-(3-methylbut-2-enyl)-8-phenyl-7,8-dihydropyrano[3,2-g]chromen-6-one
CID 162875405

Frequently Asked Questions

What is the IUPAC name of [(2S)-5-acetyloxy-8-(3-methylbut-2-enyl)-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl] acetate?
The IUPAC name of [(2S)-5-acetyloxy-8-(3-methylbut-2-enyl)-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl] acetate (CID 6575957) is [(2S)-5-acetyloxy-8-(3-methylbut-2-enyl)-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl] acetate.
What is the SMILES notation for [(2S)-5-acetyloxy-8-(3-methylbut-2-enyl)-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl] acetate?
The canonical SMILES for [(2S)-5-acetyloxy-8-(3-methylbut-2-enyl)-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl] acetate is CC(=O)Oc1cc(OC(C)=O)c2c(c1CC=C(C)C)O[C@H](c1ccccc1)CC2=O.
What is the InChIKey of [(2S)-5-acetyloxy-8-(3-methylbut-2-enyl)-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl] acetate?
The InChIKey is ZWTXAHLNCWXTAY-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H24O6/c1-14(2)10-11-18-21(28-15(3)25)13-22(29-16(4)26)23-19(27)12-20(30-24(18)23)17-8-6-5-7-9-17/h5-10,13,20H,11-12H2,1-4H3/t20-/m0/s1.
What are the key properties of [(2S)-5-acetyloxy-8-(3-methylbut-2-enyl)-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl] acetate?
[(2S)-5-acetyloxy-8-(3-methylbut-2-enyl)-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl] acetate has a molecular weight of 408.45 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-acetyloxy-8-(3-methylbut-2-enyl)-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl] acetate is sourced from PubChem (CID 6575957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).