1-(2,4-dihydroxyphenyl)-3-[8-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-5-yl]propan-1-one

C25H30O5 — CID 122182281

IUPAC1-(2,4-dihydroxyphenyl)-3-[8-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-5-yl]propan-1-one
SMILESCC(C)=CCCC1(C)CCc2c(CCC(=O)c3ccc(O)cc3O)ccc(O)c2O1
InChIInChI=1S/C25H30O5/c1-16(2)5-4-13-25(3)14-12-19-17(7-11-22(28)24(19)30-25)6-10-21(27)20-9-8-18(26)15-23(20)29/h5,7-9,11,15,26,28-29H,4,6,10,12-14H2,1-3H3
InChIKeyDHMXSWFQNUAYIP-UHFFFAOYSA-N
MW410.51 g/mol
LogP5.45
Rot. Bonds7

About 1-(2,4-dihydroxyphenyl)-3-[8-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-5-yl]propan-1-one

1-(2,4-dihydroxyphenyl)-3-[8-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-5-yl]propan-1-one (PubChem CID 122182281) has the molecular formula C25H30O5 and a molecular weight of 410.51 g/mol. Its IUPAC name is 1-(2,4-dihydroxyphenyl)-3-[8-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-5-yl]propan-1-one.

Molecular Properties

Compound Name1-(2,4-dihydroxyphenyl)-3-[8-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-5-yl]propan-1-one
PubChem CID122182281
Molecular FormulaC25H30O5
Molecular Weight410.51 g/mol
Exact Mass410.21
IUPAC Name1-(2,4-dihydroxyphenyl)-3-[8-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-5-yl]propan-1-one
SMILESCC(C)=CCCC1(C)CCc2c(CCC(=O)c3ccc(O)cc3O)ccc(O)c2O1
InChIInChI=1S/C25H30O5/c1-16(2)5-4-13-25(3)14-12-19-17(7-11-22(28)24(19)30-25)6-10-21(27)20-9-8-18(26)15-23(20)29/h5,7-9,11,15,26,28-29H,4,6,10,12-14H2,1-3H3
InChIKeyDHMXSWFQNUAYIP-UHFFFAOYSA-N
XLogP5.45
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.51
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dihydroxyphenyl)-3-[8-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-5-yl]propan-1-one?
The IUPAC name of 1-(2,4-dihydroxyphenyl)-3-[8-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-5-yl]propan-1-one (CID 122182281) is 1-(2,4-dihydroxyphenyl)-3-[8-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-5-yl]propan-1-one.
What is the SMILES notation for 1-(2,4-dihydroxyphenyl)-3-[8-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-5-yl]propan-1-one?
The canonical SMILES for 1-(2,4-dihydroxyphenyl)-3-[8-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-5-yl]propan-1-one is CC(C)=CCCC1(C)CCc2c(CCC(=O)c3ccc(O)cc3O)ccc(O)c2O1.
What is the InChIKey of 1-(2,4-dihydroxyphenyl)-3-[8-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-5-yl]propan-1-one?
The InChIKey is DHMXSWFQNUAYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O5/c1-16(2)5-4-13-25(3)14-12-19-17(7-11-22(28)24(19)30-25)6-10-21(27)20-9-8-18(26)15-23(20)29/h5,7-9,11,15,26,28-29H,4,6,10,12-14H2,1-3H3.
What are the key properties of 1-(2,4-dihydroxyphenyl)-3-[8-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-5-yl]propan-1-one?
1-(2,4-dihydroxyphenyl)-3-[8-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-5-yl]propan-1-one has a molecular weight of 410.51 g/mol, XLogP of 5.45, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dihydroxyphenyl)-3-[8-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-5-yl]propan-1-one is sourced from PubChem (CID 122182281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).