(3R)-3-(2,4-dihydroxyphenyl)-5,7-dimethoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one

C22H24O6 — CID 46232310

IUPAC(3R)-3-(2,4-dihydroxyphenyl)-5,7-dimethoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
SMILESCOc1cc2c(c(OC)c1CC=C(C)C)C(=O)[C@H](c1ccc(O)cc1O)CO2
InChIInChI=1S/C22H24O6/c1-12(2)5-7-15-18(26-3)10-19-20(22(15)27-4)21(25)16(11-28-19)14-8-6-13(23)9-17(14)24/h5-6,8-10,16,23-24H,7,11H2,1-4H3/t16-/m0/s1
InChIKeyNBDITDYZVYHVMT-INIZCTEOSA-N
MW384.43 g/mol
LogP3.98
Rot. Bonds5

About (3R)-3-(2,4-dihydroxyphenyl)-5,7-dimethoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one

(3R)-3-(2,4-dihydroxyphenyl)-5,7-dimethoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one (PubChem CID 46232310) has the molecular formula C22H24O6 and a molecular weight of 384.43 g/mol. Its IUPAC name is (3R)-3-(2,4-dihydroxyphenyl)-5,7-dimethoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(3R)-3-(2,4-dihydroxyphenyl)-5,7-dimethoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
PubChem CID46232310
Molecular FormulaC22H24O6
Molecular Weight384.43 g/mol
Exact Mass384.16
IUPAC Name(3R)-3-(2,4-dihydroxyphenyl)-5,7-dimethoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
SMILESCOc1cc2c(c(OC)c1CC=C(C)C)C(=O)[C@H](c1ccc(O)cc1O)CO2
InChIInChI=1S/C22H24O6/c1-12(2)5-7-15-18(26-3)10-19-20(22(15)27-4)21(25)16(11-28-19)14-8-6-13(23)9-17(14)24/h5-6,8-10,16,23-24H,7,11H2,1-4H3/t16-/m0/s1
InChIKeyNBDITDYZVYHVMT-INIZCTEOSA-N
XLogP3.98
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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-[3-hydroxy-4-methoxy-2-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one
CID 163086665
(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)-5,7-dihydroxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 26213316
(3S)-5,7-dihydroxy-3-[2-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one
CID 636604
(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
(6aR,11aR)-1,3-dimethoxy-2-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-9-ol
CID 70698146
(3R)-3-[2,3-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-7-hydroxy-2,3-dihydrochromen-4-one
CID 91110852
(3S)-8-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-3-(4-hydroxy-2-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 162884821
3-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-2,3-dihydropyrano[2,3-h]chromen-4-one
CID 11964495
(7S)-7-(2,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one
CID 163044002
(7R)-7-(2,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one
CID 163044003

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2,4-dihydroxyphenyl)-5,7-dimethoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one?
The IUPAC name of (3R)-3-(2,4-dihydroxyphenyl)-5,7-dimethoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one (CID 46232310) is (3R)-3-(2,4-dihydroxyphenyl)-5,7-dimethoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one.
What is the SMILES notation for (3R)-3-(2,4-dihydroxyphenyl)-5,7-dimethoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one?
The canonical SMILES for (3R)-3-(2,4-dihydroxyphenyl)-5,7-dimethoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one is COc1cc2c(c(OC)c1CC=C(C)C)C(=O)[C@H](c1ccc(O)cc1O)CO2.
What is the InChIKey of (3R)-3-(2,4-dihydroxyphenyl)-5,7-dimethoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one?
The InChIKey is NBDITDYZVYHVMT-INIZCTEOSA-N. The full InChI is InChI=1S/C22H24O6/c1-12(2)5-7-15-18(26-3)10-19-20(22(15)27-4)21(25)16(11-28-19)14-8-6-13(23)9-17(14)24/h5-6,8-10,16,23-24H,7,11H2,1-4H3/t16-/m0/s1.
What are the key properties of (3R)-3-(2,4-dihydroxyphenyl)-5,7-dimethoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one?
(3R)-3-(2,4-dihydroxyphenyl)-5,7-dimethoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one has a molecular weight of 384.43 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2,4-dihydroxyphenyl)-5,7-dimethoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 46232310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).