(E)-1-[5,8-dihydroxy-2-(3-hydroxy-4-methylpent-4-enyl)-2-methylchromen-6-yl]-3-(2,5-dihydroxyphenyl)prop-2-en-1-one

C25H26O7 — CID 118715263

IUPAC(E)-1-[5,8-dihydroxy-2-(3-hydroxy-4-methylpent-4-enyl)-2-methylchromen-6-yl]-3-(2,5-dihydroxyphenyl)prop-2-en-1-one
SMILESC=C(C)C(O)CCC1(C)C=Cc2c(O)c(C(=O)/C=C/c3cc(O)ccc3O)cc(O)c2O1
InChIInChI=1S/C25H26O7/c1-14(2)19(27)9-11-25(3)10-8-17-23(31)18(13-22(30)24(17)32-25)21(29)6-4-15-12-16(26)5-7-20(15)28/h4-8,10,12-13,19,26-28,30-31H,1,9,11H2,2-3H3/b6-4+
InChIKeyXWIVKPPMRDTBDG-GQCTYLIASA-N
MW438.48 g/mol
LogP4.29
Rot. Bonds7

About (E)-1-[5,8-dihydroxy-2-(3-hydroxy-4-methylpent-4-enyl)-2-methylchromen-6-yl]-3-(2,5-dihydroxyphenyl)prop-2-en-1-one

(E)-1-[5,8-dihydroxy-2-(3-hydroxy-4-methylpent-4-enyl)-2-methylchromen-6-yl]-3-(2,5-dihydroxyphenyl)prop-2-en-1-one (PubChem CID 118715263) has the molecular formula C25H26O7 and a molecular weight of 438.48 g/mol. Its IUPAC name is (E)-1-[5,8-dihydroxy-2-(3-hydroxy-4-methylpent-4-enyl)-2-methylchromen-6-yl]-3-(2,5-dihydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[5,8-dihydroxy-2-(3-hydroxy-4-methylpent-4-enyl)-2-methylchromen-6-yl]-3-(2,5-dihydroxyphenyl)prop-2-en-1-one
PubChem CID118715263
Molecular FormulaC25H26O7
Molecular Weight438.48 g/mol
Exact Mass438.17
IUPAC Name(E)-1-[5,8-dihydroxy-2-(3-hydroxy-4-methylpent-4-enyl)-2-methylchromen-6-yl]-3-(2,5-dihydroxyphenyl)prop-2-en-1-one
SMILESC=C(C)C(O)CCC1(C)C=Cc2c(O)c(C(=O)/C=C/c3cc(O)ccc3O)cc(O)c2O1
InChIInChI=1S/C25H26O7/c1-14(2)19(27)9-11-25(3)10-8-17-23(31)18(13-22(30)24(17)32-25)21(29)6-4-15-12-16(26)5-7-20(15)28/h4-8,10,12-13,19,26-28,30-31H,1,9,11H2,2-3H3/b6-4+
InChIKeyXWIVKPPMRDTBDG-GQCTYLIASA-N
XLogP4.29
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 54.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[5,8-dihydroxy-2-(3-hydroxy-4-methylpent-4-enyl)-2-methylchromen-6-yl]-3-(2,5-dihydroxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[5,8-dihydroxy-2-(3-hydroxy-4-methylpent-4-enyl)-2-methylchromen-6-yl]-3-(2,5-dihydroxyphenyl)prop-2-en-1-one (CID 118715263) is (E)-1-[5,8-dihydroxy-2-(3-hydroxy-4-methylpent-4-enyl)-2-methylchromen-6-yl]-3-(2,5-dihydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[5,8-dihydroxy-2-(3-hydroxy-4-methylpent-4-enyl)-2-methylchromen-6-yl]-3-(2,5-dihydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[5,8-dihydroxy-2-(3-hydroxy-4-methylpent-4-enyl)-2-methylchromen-6-yl]-3-(2,5-dihydroxyphenyl)prop-2-en-1-one is C=C(C)C(O)CCC1(C)C=Cc2c(O)c(C(=O)/C=C/c3cc(O)ccc3O)cc(O)c2O1.
What is the InChIKey of (E)-1-[5,8-dihydroxy-2-(3-hydroxy-4-methylpent-4-enyl)-2-methylchromen-6-yl]-3-(2,5-dihydroxyphenyl)prop-2-en-1-one?
The InChIKey is XWIVKPPMRDTBDG-GQCTYLIASA-N. The full InChI is InChI=1S/C25H26O7/c1-14(2)19(27)9-11-25(3)10-8-17-23(31)18(13-22(30)24(17)32-25)21(29)6-4-15-12-16(26)5-7-20(15)28/h4-8,10,12-13,19,26-28,30-31H,1,9,11H2,2-3H3/b6-4+.
What are the key properties of (E)-1-[5,8-dihydroxy-2-(3-hydroxy-4-methylpent-4-enyl)-2-methylchromen-6-yl]-3-(2,5-dihydroxyphenyl)prop-2-en-1-one?
(E)-1-[5,8-dihydroxy-2-(3-hydroxy-4-methylpent-4-enyl)-2-methylchromen-6-yl]-3-(2,5-dihydroxyphenyl)prop-2-en-1-one has a molecular weight of 438.48 g/mol, XLogP of 4.29, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[5,8-dihydroxy-2-(3-hydroxy-4-methylpent-4-enyl)-2-methylchromen-6-yl]-3-(2,5-dihydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 118715263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).