(3R)-3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-7-hydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one

C25H28O5 — CID 163104518

IUPAC(3R)-3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-7-hydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
SMILESCC(C)=CCc1cc2c(cc1O)OC[C@@H](c1ccc(O)c(CC=C(C)C)c1O)C2=O
InChIInChI=1S/C25H28O5/c1-14(2)5-7-16-11-19-23(12-22(16)27)30-13-20(25(19)29)17-9-10-21(26)18(24(17)28)8-6-15(3)4/h5-6,9-12,20,26-28H,7-8,13H2,1-4H3/t20-/m0/s1
InChIKeyJBALWYDBIPVNKZ-FQEVSTJZSA-N
MW408.49 g/mol
LogP5.18
Rot. Bonds5

About (3R)-3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-7-hydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one

(3R)-3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-7-hydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one (PubChem CID 163104518) has the molecular formula C25H28O5 and a molecular weight of 408.49 g/mol. Its IUPAC name is (3R)-3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-7-hydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(3R)-3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-7-hydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
PubChem CID163104518
Molecular FormulaC25H28O5
Molecular Weight408.49 g/mol
Exact Mass408.19
IUPAC Name(3R)-3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-7-hydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
SMILESCC(C)=CCc1cc2c(cc1O)OC[C@@H](c1ccc(O)c(CC=C(C)C)c1O)C2=O
InChIInChI=1S/C25H28O5/c1-14(2)5-7-16-11-19-23(12-22(16)27)30-13-20(25(19)29)17-9-10-21(26)18(24(17)28)8-6-15(3)4/h5-6,9-12,20,26-28H,7-8,13H2,1-4H3/t20-/m0/s1
InChIKeyJBALWYDBIPVNKZ-FQEVSTJZSA-N
XLogP5.18
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.49
LogP ≤ 55.18
H-Bond Donors ≤ 53
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-[4-hydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 56681260
(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
7-hydroxy-3-[3-hydroxy-4-methoxy-2-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one
CID 163086665
(3R)-3-[2,3-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-7-hydroxy-2,3-dihydrochromen-4-one
CID 91110852
(6aR,11aR)-2,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
CID 10408212
3-[2,4-dihydroxy-3-(7-hydroxy-3,7-dimethyloct-2-enyl)phenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one
CID 74957395
4-[(3R)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]-2-(3-methylbut-2-enyl)benzene-1,3-diol
CID 162915335
(3R)-3-(2,4-dihydroxyphenyl)-5,7-dimethoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 46232310
(3R)-3-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]-7-hydroxy-2,3-dihydrochromen-4-one
CID 162877175
(3R)-3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 26213316
(3R)-3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 121492660
(3R)-3-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-methyl-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 162989731

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-7-hydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one?
The IUPAC name of (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) is (3R)-3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-7-hydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one.
What is the SMILES notation for (3R)-3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-7-hydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one?
The canonical SMILES for (3R)-3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-7-hydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one is CC(C)=CCc1cc2c(cc1O)OC[C@@H](c1ccc(O)c(CC=C(C)C)c1O)C2=O.
What is the InChIKey of (3R)-3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-7-hydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one?
The InChIKey is JBALWYDBIPVNKZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H28O5/c1-14(2)5-7-16-11-19-23(12-22(16)27)30-13-20(25(19)29)17-9-10-21(26)18(24(17)28)8-6-15(3)4/h5-6,9-12,20,26-28H,7-8,13H2,1-4H3/t20-/m0/s1.
What are the key properties of (3R)-3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-7-hydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one?
(3R)-3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-7-hydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one has a molecular weight of 408.49 g/mol, XLogP of 5.18, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-7-hydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 163104518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).