7-hydroxy-3-[3-hydroxy-4-methoxy-2-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one

C21H22O5 — CID 163086665

IUPAC7-hydroxy-3-[3-hydroxy-4-methoxy-2-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one
SMILESCOc1ccc(C2COc3cc(O)ccc3C2=O)c(CC=C(C)C)c1O
InChIInChI=1S/C21H22O5/c1-12(2)4-6-15-14(8-9-18(25-3)21(15)24)17-11-26-19-10-13(22)5-7-16(19)20(17)23/h4-5,7-10,17,22,24H,6,11H2,1-3H3
InChIKeyIDZSIFXDEYUFJP-UHFFFAOYSA-N
MW354.40 g/mol
LogP3.97
Rot. Bonds4

About 7-hydroxy-3-[3-hydroxy-4-methoxy-2-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one

7-hydroxy-3-[3-hydroxy-4-methoxy-2-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one (PubChem CID 163086665) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is 7-hydroxy-3-[3-hydroxy-4-methoxy-2-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name7-hydroxy-3-[3-hydroxy-4-methoxy-2-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one
PubChem CID163086665
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Name7-hydroxy-3-[3-hydroxy-4-methoxy-2-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one
SMILESCOc1ccc(C2COc3cc(O)ccc3C2=O)c(CC=C(C)C)c1O
InChIInChI=1S/C21H22O5/c1-12(2)4-6-15-14(8-9-18(25-3)21(15)24)17-11-26-19-10-13(22)5-7-16(19)20(17)23/h4-5,7-10,17,22,24H,6,11H2,1-3H3
InChIKeyIDZSIFXDEYUFJP-UHFFFAOYSA-N
XLogP3.97
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-hydroxy-3-(2-hydroxy-3,4-dimethoxyphenyl)-2,3-dihydrochromen-4-one
CID 24796965
(3R)-3-[2,3-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-7-hydroxy-2,3-dihydrochromen-4-one
CID 91110852
(3R)-3-(2,4-dihydroxyphenyl)-5,7-dimethoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 46232310
7-hydroxy-3-[3-hydroxy-4-(hydroxymethyl)-2-methoxyphenyl]-2,3-dihydrochromen-4-one
CID 131753209
(3R)-3-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-methyl-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 162989731
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
(3R)-3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-7-hydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 163104518
(3S)-5,7-dihydroxy-3-[2-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 163007617
(3S)-5,7-dihydroxy-3-[2-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one
CID 636604
(6aR,11aR)-1,3-dimethoxy-2-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-9-ol
CID 70698146
(3S)-3-(2-hydroxy-4-methoxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one
CID 163056950
(3R)-3-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]-7-hydroxy-2,3-dihydrochromen-4-one
CID 162877175

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-3-[3-hydroxy-4-methoxy-2-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one?
The IUPAC name of 7-hydroxy-3-[3-hydroxy-4-methoxy-2-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one (CID 163086665) is 7-hydroxy-3-[3-hydroxy-4-methoxy-2-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one.
What is the SMILES notation for 7-hydroxy-3-[3-hydroxy-4-methoxy-2-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one?
The canonical SMILES for 7-hydroxy-3-[3-hydroxy-4-methoxy-2-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one is COc1ccc(C2COc3cc(O)ccc3C2=O)c(CC=C(C)C)c1O.
What is the InChIKey of 7-hydroxy-3-[3-hydroxy-4-methoxy-2-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one?
The InChIKey is IDZSIFXDEYUFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O5/c1-12(2)4-6-15-14(8-9-18(25-3)21(15)24)17-11-26-19-10-13(22)5-7-16(19)20(17)23/h4-5,7-10,17,22,24H,6,11H2,1-3H3.
What are the key properties of 7-hydroxy-3-[3-hydroxy-4-methoxy-2-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one?
7-hydroxy-3-[3-hydroxy-4-methoxy-2-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one has a molecular weight of 354.40 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-3-[3-hydroxy-4-methoxy-2-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one is sourced from PubChem (CID 163086665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).