(E)-3-(1,3-benzodioxol-5-yl)-1-[5-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]prop-2-en-1-one

C26H26O5 — CID 102511796

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-1-[5-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]prop-2-en-1-one
SMILESCC(C)=CCc1cc(C(=O)/C=C/c2ccc3c(c2)OCO3)c(O)c2c1OC(C)(C)C=C2
InChIInChI=1S/C26H26O5/c1-16(2)5-8-18-14-20(24(28)19-11-12-26(3,4)31-25(18)19)21(27)9-6-17-7-10-22-23(13-17)30-15-29-22/h5-7,9-14,28H,8,15H2,1-4H3/b9-6+
InChIKeyXQZPGKOIRKWRAA-RMKNXTFCSA-N
MW418.49 g/mol
LogP5.71
Rot. Bonds5

About (E)-3-(1,3-benzodioxol-5-yl)-1-[5-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]prop-2-en-1-one

(E)-3-(1,3-benzodioxol-5-yl)-1-[5-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]prop-2-en-1-one (PubChem CID 102511796) has the molecular formula C26H26O5 and a molecular weight of 418.49 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-1-[5-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-1-[5-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]prop-2-en-1-one
PubChem CID102511796
Molecular FormulaC26H26O5
Molecular Weight418.49 g/mol
Exact Mass418.18
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-1-[5-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]prop-2-en-1-one
SMILESCC(C)=CCc1cc(C(=O)/C=C/c2ccc3c(c2)OCO3)c(O)c2c1OC(C)(C)C=C2
InChIInChI=1S/C26H26O5/c1-16(2)5-8-18-14-20(24(28)19-11-12-26(3,4)31-25(18)19)21(27)9-6-17-7-10-22-23(13-17)30-15-29-22/h5-7,9-14,28H,8,15H2,1-4H3/b9-6+
InChIKeyXQZPGKOIRKWRAA-RMKNXTFCSA-N
XLogP5.71
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.49
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(5,8-dihydroxy-2,2-dimethylchromen-6-yl)-3-phenylprop-2-en-1-one
CID 85402242
(E)-1-[7-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-3-phenylprop-2-en-1-one
CID 42607519
7-hydroxy-8-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-2,2-dimethyl-6-(3-methylbut-2-enyl)chromen-5-olate
CID 25245323
3-(1,3-benzodioxol-5-yl)-1-(7-methoxy-2,2-dimethyl-5-nitrosochromen-6-yl)prop-2-en-1-one
CID 123501962
(E)-3-(3-ethoxy-4-fluorophenyl)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one
CID 71544850
(E)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 66571956
3-(2,4-dihydroxyphenyl)-1-[7-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]prop-2-en-1-one
CID 74819190
1-(6-amino-1,3-benzodioxol-5-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 154605356
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
1-[(2S)-5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]-3-phenylprop-2-en-1-one
CID 163042098
3-(1,3-benzodioxol-5-yl)-1-(5-bromo-2-hydroxyphenyl)prop-2-en-1-one
CID 70155296
3-(1,3-benzodioxol-5-yl)-1-(2-hydroxy-5-methoxyphenyl)prop-2-en-1-one
CID 70154614

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-[5-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-[5-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]prop-2-en-1-one (CID 102511796) is (E)-3-(1,3-benzodioxol-5-yl)-1-[5-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-1-[5-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-1-[5-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]prop-2-en-1-one is CC(C)=CCc1cc(C(=O)/C=C/c2ccc3c(c2)OCO3)c(O)c2c1OC(C)(C)C=C2.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-1-[5-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]prop-2-en-1-one?
The InChIKey is XQZPGKOIRKWRAA-RMKNXTFCSA-N. The full InChI is InChI=1S/C26H26O5/c1-16(2)5-8-18-14-20(24(28)19-11-12-26(3,4)31-25(18)19)21(27)9-6-17-7-10-22-23(13-17)30-15-29-22/h5-7,9-14,28H,8,15H2,1-4H3/b9-6+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-1-[5-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]prop-2-en-1-one?
(E)-3-(1,3-benzodioxol-5-yl)-1-[5-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]prop-2-en-1-one has a molecular weight of 418.49 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-1-[5-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]prop-2-en-1-one is sourced from PubChem (CID 102511796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).