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

C20H20O7 — CID 71473351

IUPAC(2R,3R)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
SMILESCC(C)=CCc1c(O)cc2c(c1O)C(=O)[C@H](O)[C@@H](c1ccc(O)cc1O)O2
InChIInChI=1S/C20H20O7/c1-9(2)3-5-11-14(23)8-15-16(17(11)24)18(25)19(26)20(27-15)12-6-4-10(21)7-13(12)22/h3-4,6-8,19-24,26H,5H2,1-2H3/t19-,20+/m0/s1
InChIKeySOMZQMLLSYFURA-VQTJNVASSA-N
MW372.37 g/mol
LogP2.69
Rot. Bonds3

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

(2R,3R)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one (PubChem CID 71473351) has the molecular formula C20H20O7 and a molecular weight of 372.37 g/mol. Its IUPAC name is (2R,3R)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2R,3R)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
PubChem CID71473351
Molecular FormulaC20H20O7
Molecular Weight372.37 g/mol
Exact Mass372.12
IUPAC Name(2R,3R)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
SMILESCC(C)=CCc1c(O)cc2c(c1O)C(=O)[C@H](O)[C@@H](c1ccc(O)cc1O)O2
InChIInChI=1S/C20H20O7/c1-9(2)3-5-11-14(23)8-15-16(17(11)24)18(25)19(26)20(27-15)12-6-4-10(21)7-13(12)22/h3-4,6-8,19-24,26H,5H2,1-2H3/t19-,20+/m0/s1
InChIKeySOMZQMLLSYFURA-VQTJNVASSA-N
XLogP2.69
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 52.69
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

3,5,7-trihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 14540008
(2R,3R)-2-(2,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 102444397
(3R)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(3-methylbut-2-enyl)-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-2,3-dihydrochromen-4-one
CID 5318900
(2S,3S)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-[(E)-3-methylbut-1-enyl]-2,3-dihydrochromen-4-one
CID 163067764
1,3,8,10b-tetrahydroxy-2-(3-methylbut-2-enyl)-5aH-[1]benzofuro[2,3-b]chromen-11-one
CID 74177091
(2S)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 5275227
(7R,8R)-8-(2,4-dihydroxyphenyl)-5,7-dihydroxy-2,2-dimethyl-7,8-dihydropyrano[3,2-g]chromen-6-one
CID 71473387
(2R,3R)-6-(3,7-dimethylocta-2,6-dienyl)-3,5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydrochromen-4-one
CID 162856949
(3R)-3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 26213316
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(7-hydroxy-3,7-dimethyloct-2-enyl)-2,3-dihydrochromen-4-one
CID 74326242
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(6-hydroxy-3,7-dimethylocta-2,7-dienyl)-2,3-dihydrochromen-4-one
CID 74326241
(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-[(2E,6R)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-2,3-dihydrochromen-4-one
CID 163189071

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one?
The IUPAC name of (2R,3R)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one (CID 71473351) is (2R,3R)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2R,3R)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one?
The canonical SMILES for (2R,3R)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one is CC(C)=CCc1c(O)cc2c(c1O)C(=O)[C@H](O)[C@@H](c1ccc(O)cc1O)O2.
What is the InChIKey of (2R,3R)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one?
The InChIKey is SOMZQMLLSYFURA-VQTJNVASSA-N. The full InChI is InChI=1S/C20H20O7/c1-9(2)3-5-11-14(23)8-15-16(17(11)24)18(25)19(26)20(27-15)12-6-4-10(21)7-13(12)22/h3-4,6-8,19-24,26H,5H2,1-2H3/t19-,20+/m0/s1.
What are the key properties of (2R,3R)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one?
(2R,3R)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one has a molecular weight of 372.37 g/mol, XLogP of 2.69, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 71473351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).