(E)-1-(3,5-dihydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-phenylprop-2-en-1-one

C21H22O5 — CID 42607597

IUPAC(E)-1-(3,5-dihydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-phenylprop-2-en-1-one
SMILESCOc1cc2c(c(O)c1C(=O)/C=C/c1ccccc1)CC(O)C(C)(C)O2
InChIInChI=1S/C21H22O5/c1-21(2)18(23)11-14-16(26-21)12-17(25-3)19(20(14)24)15(22)10-9-13-7-5-4-6-8-13/h4-10,12,18,23-24H,11H2,1-3H3/b10-9+
InChIKeyXCGFMISMLHKMLS-MDZDMXLPSA-N
MW354.40 g/mol
LogP3.37
Rot. Bonds4

About (E)-1-(3,5-dihydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-phenylprop-2-en-1-one

(E)-1-(3,5-dihydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-phenylprop-2-en-1-one (PubChem CID 42607597) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is (E)-1-(3,5-dihydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,5-dihydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-phenylprop-2-en-1-one
PubChem CID42607597
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Name(E)-1-(3,5-dihydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-phenylprop-2-en-1-one
SMILESCOc1cc2c(c(O)c1C(=O)/C=C/c1ccccc1)CC(O)C(C)(C)O2
InChIInChI=1S/C21H22O5/c1-21(2)18(23)11-14-16(26-21)12-17(25-3)19(20(14)24)15(22)10-9-13-7-5-4-6-8-13/h4-10,12,18,23-24H,11H2,1-3H3/b10-9+
InChIKeyXCGFMISMLHKMLS-MDZDMXLPSA-N
XLogP3.37
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[(1aR,7bR)-7-hydroxy-5-methoxy-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-6-yl]-3-phenylprop-2-en-1-one
CID 163103545
1-[(2S)-4-hydroxy-6-methoxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl]-3-phenylprop-2-en-1-one
CID 162955606
1-(4,5-dihydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 25201265
(Z)-1-(2-hydroxy-3,4,6-trimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 92529712
(E)-1-[(3S)-3,5-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-8-yl]-3-phenylprop-2-en-1-one
CID 163081269
1-[(3S)-3,5-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-8-yl]-3-phenylprop-2-en-1-one
CID 163081268
(3R)-2,2-dimethyl-7-[(E)-2-phenylethenyl]-3,4-dihydrochromene-3,5-diol
CID 163193809
(E)-1-(2,4-dihydroxy-3,6-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 7152435
(E)-1-(3-hydroxy-5-methoxy-2,2-dimethyl-3,4-dihydrochromen-8-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 6479089
[2,6-dihydroxy-4-methoxy-3-(3-phenylprop-2-enoyl)phenyl] 2-methylbut-2-enoate
CID 74819261
1-[(2S,3R)-2-(3,5-dihydroxyphenyl)-3,7-dihydroxy-5-methoxy-3,4-dihydro-2H-chromen-8-yl]-3-phenylprop-2-en-1-one
CID 162982166
1-[(2R,3S)-2-(3,5-dihydroxyphenyl)-3,7-dihydroxy-5-methoxy-3,4-dihydro-2H-chromen-8-yl]-3-phenylprop-2-en-1-one
CID 162982165

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,5-dihydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-(3,5-dihydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-phenylprop-2-en-1-one (CID 42607597) is (E)-1-(3,5-dihydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(3,5-dihydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-(3,5-dihydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-phenylprop-2-en-1-one is COc1cc2c(c(O)c1C(=O)/C=C/c1ccccc1)CC(O)C(C)(C)O2.
What is the InChIKey of (E)-1-(3,5-dihydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-phenylprop-2-en-1-one?
The InChIKey is XCGFMISMLHKMLS-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H22O5/c1-21(2)18(23)11-14-16(26-21)12-17(25-3)19(20(14)24)15(22)10-9-13-7-5-4-6-8-13/h4-10,12,18,23-24H,11H2,1-3H3/b10-9+.
What are the key properties of (E)-1-(3,5-dihydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-phenylprop-2-en-1-one?
(E)-1-(3,5-dihydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-phenylprop-2-en-1-one has a molecular weight of 354.40 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,5-dihydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-phenylprop-2-en-1-one is sourced from PubChem (CID 42607597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).