2-(2,4-dihydroxyphenyl)-7-hydroxy-8-[(2R)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl]-5-methoxychromen-4-one

C26H30O7 — CID 162984542

IUPAC2-(2,4-dihydroxyphenyl)-7-hydroxy-8-[(2R)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl]-5-methoxychromen-4-one
SMILESC=C(C)[C@H](CCC(C)(C)O)Cc1c(O)cc(OC)c2c(=O)cc(-c3ccc(O)cc3O)oc12
InChIInChI=1S/C26H30O7/c1-14(2)15(8-9-26(3,4)31)10-18-20(29)12-23(32-5)24-21(30)13-22(33-25(18)24)17-7-6-16(27)11-19(17)28/h6-7,11-13,15,27-29,31H,1,8-10H2,2-5H3/t15-/m1/s1
InChIKeyXHKJFVBDJVBISC-OAHLLOKOSA-N
MW454.52 g/mol
LogP4.87
Rot. Bonds8

About 2-(2,4-dihydroxyphenyl)-7-hydroxy-8-[(2R)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl]-5-methoxychromen-4-one

2-(2,4-dihydroxyphenyl)-7-hydroxy-8-[(2R)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl]-5-methoxychromen-4-one (PubChem CID 162984542) has the molecular formula C26H30O7 and a molecular weight of 454.52 g/mol. Its IUPAC name is 2-(2,4-dihydroxyphenyl)-7-hydroxy-8-[(2R)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl]-5-methoxychromen-4-one.

Molecular Properties

Compound Name2-(2,4-dihydroxyphenyl)-7-hydroxy-8-[(2R)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl]-5-methoxychromen-4-one
PubChem CID162984542
Molecular FormulaC26H30O7
Molecular Weight454.52 g/mol
Exact Mass454.20
IUPAC Name2-(2,4-dihydroxyphenyl)-7-hydroxy-8-[(2R)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl]-5-methoxychromen-4-one
SMILESC=C(C)[C@H](CCC(C)(C)O)Cc1c(O)cc(OC)c2c(=O)cc(-c3ccc(O)cc3O)oc12
InChIInChI=1S/C26H30O7/c1-14(2)15(8-9-26(3,4)31)10-18-20(29)12-23(32-5)24-21(30)13-22(33-25(18)24)17-7-6-16(27)11-19(17)28/h6-7,11-13,15,27-29,31H,1,8-10H2,2-5H3/t15-/m1/s1
InChIKeyXHKJFVBDJVBISC-OAHLLOKOSA-N
XLogP4.87
TPSA120.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 54.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-7-methoxy-8-(3-methylbut-3-enyl)chromen-4-one
CID 141471053
1-[2,4-dihydroxy-3-(5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl)-6-methoxyphenyl]-3-(2,4-dihydroxyphenyl)-2-hydroxyprop-2-en-1-one
CID 163002103
2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-methylbutyl)chromen-4-one
CID 15541483
5,7-dihydroxy-2-(4-hydroxy-2-methoxyphenyl)-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-2,3-dihydrochromen-4-one;2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl)-2,3-dihydrochromen-4-one;2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-2,3-dihydrochromen-4-one;2-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-8-(3-methylbut-3-enyl)-2,3-dihydrochromen-4-one;2-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-2,3-dihydrochromen-4-one
CID 161221813
5-hydroxy-8-[(2S)-2-hydroxy-3-methylbut-3-enyl]-7-methoxy-2-methylchromen-4-one
CID 163020135
2-(furan-2-yl)-7-hydroxy-5-methoxy-8-(3-methylbut-2-enyl)chromen-4-one
CID 166172029
(2S)-7-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one
CID 42607826
2-(2,4-dihydroxyphenyl)-4-hydroxy-5-(2-hydroxy-3-methylbut-3-enyl)-6-methoxy-1-benzofuran-3-carbaldehyde
CID 25157570
2-(2,4-dihydroxy-5-methoxyphenyl)-5,7,8-trihydroxychromen-4-one
CID 102403396
(2S)-7-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-5-methoxy-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-2,3-dihydrochromen-4-one
CID 10095384
(2R)-7-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-5-methoxy-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one
CID 162995713
1-[2,4-dihydroxy-6-methoxy-3-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)phenyl]-3-(4-hydroxy-2-methoxyphenyl)propan-1-one
CID 146613965

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dihydroxyphenyl)-7-hydroxy-8-[(2R)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl]-5-methoxychromen-4-one?
The IUPAC name of 2-(2,4-dihydroxyphenyl)-7-hydroxy-8-[(2R)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl]-5-methoxychromen-4-one (CID 162984542) is 2-(2,4-dihydroxyphenyl)-7-hydroxy-8-[(2R)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl]-5-methoxychromen-4-one.
What is the SMILES notation for 2-(2,4-dihydroxyphenyl)-7-hydroxy-8-[(2R)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl]-5-methoxychromen-4-one?
The canonical SMILES for 2-(2,4-dihydroxyphenyl)-7-hydroxy-8-[(2R)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl]-5-methoxychromen-4-one is C=C(C)[C@H](CCC(C)(C)O)Cc1c(O)cc(OC)c2c(=O)cc(-c3ccc(O)cc3O)oc12.
What is the InChIKey of 2-(2,4-dihydroxyphenyl)-7-hydroxy-8-[(2R)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl]-5-methoxychromen-4-one?
The InChIKey is XHKJFVBDJVBISC-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H30O7/c1-14(2)15(8-9-26(3,4)31)10-18-20(29)12-23(32-5)24-21(30)13-22(33-25(18)24)17-7-6-16(27)11-19(17)28/h6-7,11-13,15,27-29,31H,1,8-10H2,2-5H3/t15-/m1/s1.
What are the key properties of 2-(2,4-dihydroxyphenyl)-7-hydroxy-8-[(2R)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl]-5-methoxychromen-4-one?
2-(2,4-dihydroxyphenyl)-7-hydroxy-8-[(2R)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl]-5-methoxychromen-4-one has a molecular weight of 454.52 g/mol, XLogP of 4.87, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dihydroxyphenyl)-7-hydroxy-8-[(2R)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl]-5-methoxychromen-4-one is sourced from PubChem (CID 162984542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).