3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2R)-2-hydroxy-3-methylbut-3-enyl]-8-(3-methylbut-2-enyl)chromen-4-one

C25H26O7 — CID 163090353

IUPAC3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2R)-2-hydroxy-3-methylbut-3-enyl]-8-(3-methylbut-2-enyl)chromen-4-one
SMILESC=C(C)[C@H](O)Cc1c(O)c(CC=C(C)C)c2occ(-c3ccc(O)cc3O)c(=O)c2c1O
InChIInChI=1S/C25H26O7/c1-12(2)5-7-16-22(29)17(10-19(27)13(3)4)23(30)21-24(31)18(11-32-25(16)21)15-8-6-14(26)9-20(15)28/h5-6,8-9,11,19,26-30H,3,7,10H2,1-2,4H3/t19-/m1/s1
InChIKeyLFMQYXZSJKQEKQ-LJQANCHMSA-N
MW438.48 g/mol
LogP4.27
Rot. Bonds6

About 3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2R)-2-hydroxy-3-methylbut-3-enyl]-8-(3-methylbut-2-enyl)chromen-4-one

3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2R)-2-hydroxy-3-methylbut-3-enyl]-8-(3-methylbut-2-enyl)chromen-4-one (PubChem CID 163090353) has the molecular formula C25H26O7 and a molecular weight of 438.48 g/mol. Its IUPAC name is 3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2R)-2-hydroxy-3-methylbut-3-enyl]-8-(3-methylbut-2-enyl)chromen-4-one.

Molecular Properties

Compound Name3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2R)-2-hydroxy-3-methylbut-3-enyl]-8-(3-methylbut-2-enyl)chromen-4-one
PubChem CID163090353
Molecular FormulaC25H26O7
Molecular Weight438.48 g/mol
Exact Mass438.17
IUPAC Name3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2R)-2-hydroxy-3-methylbut-3-enyl]-8-(3-methylbut-2-enyl)chromen-4-one
SMILESC=C(C)[C@H](O)Cc1c(O)c(CC=C(C)C)c2occ(-c3ccc(O)cc3O)c(=O)c2c1O
InChIInChI=1S/C25H26O7/c1-12(2)5-7-16-22(29)17(10-19(27)13(3)4)23(30)21-24(31)18(11-32-25(16)21)15-8-6-14(26)9-20(15)28/h5-6,8-9,11,19,26-30H,3,7,10H2,1-2,4H3/t19-/m1/s1
InChIKeyLFMQYXZSJKQEKQ-LJQANCHMSA-N
XLogP4.27
TPSA131.36 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 54.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(2-hydroxy-3-methylbut-3-enyl)-3,6-bis(3-methylbut-2-enyl)chromen-4-one
CID 15478905
3-(2,4-dihydroxyphenyl)-10-hydroxy-7,7-dimethyl-5-(3-methylbut-2-enyl)pyrano[2,3-g]chromen-4-one
CID 163030793
5,7-dihydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6,8-bis(3-methylbut-2-enyl)chromen-4-one
CID 25224570
1,3,7-trihydroxy-4-[(2E,6S)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-2-(3-methylbut-2-enyl)xanthen-9-one
CID 176514014
5,7-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one
CID 15719494
7-hydroxy-3-[4-[(2R)-2-hydroxyhexadecoxy]phenyl]-8-[(2S)-2-hydroxy-3-methylbut-3-enyl]-5-methoxy-6-(3-methylbut-2-enyl)chromen-4-one
CID 163048610
1,3,6,7-tetrahydroxy-2-[(2S)-2-hydroxy-3-methylbut-3-enyl]-8-(3-methylbut-2-enyl)xanthen-9-one
CID 162859415
7-hydroxy-2-[4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)-5-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one
CID 74336650
5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one
CID 141445639
3-(2,4-dihydroxyphenyl)-5-hydroxy-6-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162974816
ethane;1,3,5,8-tetrahydroxy-2,4-bis(3-methylbut-2-enyl)xanthen-9-one
CID 144908630
5-hydroxy-7-(5-hydroxy-2,2-dimethylchromen-6-yl)-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one
CID 163094428

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2R)-2-hydroxy-3-methylbut-3-enyl]-8-(3-methylbut-2-enyl)chromen-4-one?
The IUPAC name of 3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2R)-2-hydroxy-3-methylbut-3-enyl]-8-(3-methylbut-2-enyl)chromen-4-one (CID 163090353) is 3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2R)-2-hydroxy-3-methylbut-3-enyl]-8-(3-methylbut-2-enyl)chromen-4-one.
What is the SMILES notation for 3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2R)-2-hydroxy-3-methylbut-3-enyl]-8-(3-methylbut-2-enyl)chromen-4-one?
The canonical SMILES for 3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2R)-2-hydroxy-3-methylbut-3-enyl]-8-(3-methylbut-2-enyl)chromen-4-one is C=C(C)[C@H](O)Cc1c(O)c(CC=C(C)C)c2occ(-c3ccc(O)cc3O)c(=O)c2c1O.
What is the InChIKey of 3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2R)-2-hydroxy-3-methylbut-3-enyl]-8-(3-methylbut-2-enyl)chromen-4-one?
The InChIKey is LFMQYXZSJKQEKQ-LJQANCHMSA-N. The full InChI is InChI=1S/C25H26O7/c1-12(2)5-7-16-22(29)17(10-19(27)13(3)4)23(30)21-24(31)18(11-32-25(16)21)15-8-6-14(26)9-20(15)28/h5-6,8-9,11,19,26-30H,3,7,10H2,1-2,4H3/t19-/m1/s1.
What are the key properties of 3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2R)-2-hydroxy-3-methylbut-3-enyl]-8-(3-methylbut-2-enyl)chromen-4-one?
3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2R)-2-hydroxy-3-methylbut-3-enyl]-8-(3-methylbut-2-enyl)chromen-4-one has a molecular weight of 438.48 g/mol, XLogP of 4.27, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2R)-2-hydroxy-3-methylbut-3-enyl]-8-(3-methylbut-2-enyl)chromen-4-one is sourced from PubChem (CID 163090353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).