3,5,7-trihydroxy-3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-2H-chromen-4-one

C21H22O7 — CID 162942050

IUPAC3,5,7-trihydroxy-3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-2H-chromen-4-one
SMILESCOc1c(C2(O)COc3cc(O)cc(O)c3C2=O)ccc(O)c1CC=C(C)C
InChIInChI=1S/C21H22O7/c1-11(2)4-5-13-15(23)7-6-14(19(13)27-3)21(26)10-28-17-9-12(22)8-16(24)18(17)20(21)25/h4,6-9,22-24,26H,5,10H2,1-3H3
InChIKeyLMFCHRAKSGPODM-UHFFFAOYSA-N
MW386.40 g/mol
LogP2.78
Rot. Bonds4

About 3,5,7-trihydroxy-3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-2H-chromen-4-one

3,5,7-trihydroxy-3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-2H-chromen-4-one (PubChem CID 162942050) has the molecular formula C21H22O7 and a molecular weight of 386.40 g/mol. Its IUPAC name is 3,5,7-trihydroxy-3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-2H-chromen-4-one.

Molecular Properties

Compound Name3,5,7-trihydroxy-3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-2H-chromen-4-one
PubChem CID162942050
Molecular FormulaC21H22O7
Molecular Weight386.40 g/mol
Exact Mass386.14
IUPAC Name3,5,7-trihydroxy-3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-2H-chromen-4-one
SMILESCOc1c(C2(O)COc3cc(O)cc(O)c3C2=O)ccc(O)c1CC=C(C)C
InChIInChI=1S/C21H22O7/c1-11(2)4-5-13-15(23)7-6-14(19(13)27-3)21(26)10-28-17-9-12(22)8-16(24)18(17)20(21)25/h4,6-9,22-24,26H,5,10H2,1-3H3
InChIKeyLMFCHRAKSGPODM-UHFFFAOYSA-N
XLogP2.78
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 52.78
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

(3S)-3,5,7-trihydroxy-3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-2H-chromen-4-one
CID 162942051
(3S)-3-[2,3-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-3,7-dihydroxy-2H-chromen-4-one
CID 100956084
3-(2,3-dihydroxy-4-methoxyphenyl)-3,7-dihydroxy-8-(3-methylbut-2-enyl)-2H-chromen-4-one
CID 11494753
(3R)-3-(2,4-dihydroxyphenyl)-5,7-dimethoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 46232310
1,3,8,10a-tetrahydroxy-5a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one
CID 101110303
3-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-7-methoxy-2H-chromen-4-one
CID 151487704
7-hydroxy-3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 56681260
3,5-dihydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-7-methoxy-2H-chromen-4-one
CID 162974811
(3S)-5,7-dihydroxy-3-[2-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one
CID 636604
(2S)-2-[3,4-dimethoxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one
CID 162789454
(2R)-5,7-dihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one
CID 26250142
(3R)-3-(2,4-dihydroxy-3-methoxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one
CID 162857311

Frequently Asked Questions

What is the IUPAC name of 3,5,7-trihydroxy-3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-2H-chromen-4-one?
The IUPAC name of 3,5,7-trihydroxy-3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-2H-chromen-4-one (CID 162942050) is 3,5,7-trihydroxy-3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-2H-chromen-4-one.
What is the SMILES notation for 3,5,7-trihydroxy-3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-2H-chromen-4-one?
The canonical SMILES for 3,5,7-trihydroxy-3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-2H-chromen-4-one is COc1c(C2(O)COc3cc(O)cc(O)c3C2=O)ccc(O)c1CC=C(C)C.
What is the InChIKey of 3,5,7-trihydroxy-3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-2H-chromen-4-one?
The InChIKey is LMFCHRAKSGPODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O7/c1-11(2)4-5-13-15(23)7-6-14(19(13)27-3)21(26)10-28-17-9-12(22)8-16(24)18(17)20(21)25/h4,6-9,22-24,26H,5,10H2,1-3H3.
What are the key properties of 3,5,7-trihydroxy-3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-2H-chromen-4-one?
3,5,7-trihydroxy-3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-2H-chromen-4-one has a molecular weight of 386.40 g/mol, XLogP of 2.78, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,7-trihydroxy-3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-2H-chromen-4-one is sourced from PubChem (CID 162942050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).