(2S,3R)-3,5,7-trihydroxy-8-methoxy-6-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one

C21H22O6 — CID 163015493

IUPAC(2S,3R)-3,5,7-trihydroxy-8-methoxy-6-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one
SMILESCOc1c(O)c(CC=C(C)C)c(O)c2c1O[C@@H](c1ccccc1)[C@@H](O)C2=O
InChIInChI=1S/C21H22O6/c1-11(2)9-10-13-15(22)14-17(24)18(25)19(12-7-5-4-6-8-12)27-20(14)21(26-3)16(13)23/h4-9,18-19,22-23,25H,10H2,1-3H3/t18-,19-/m0/s1
InChIKeyUQWHUIAIZPLDDZ-OALUTQOASA-N
MW370.40 g/mol
LogP3.29
Rot. Bonds4

About (2S,3R)-3,5,7-trihydroxy-8-methoxy-6-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one

(2S,3R)-3,5,7-trihydroxy-8-methoxy-6-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one (PubChem CID 163015493) has the molecular formula C21H22O6 and a molecular weight of 370.40 g/mol. Its IUPAC name is (2S,3R)-3,5,7-trihydroxy-8-methoxy-6-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2S,3R)-3,5,7-trihydroxy-8-methoxy-6-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one
PubChem CID163015493
Molecular FormulaC21H22O6
Molecular Weight370.40 g/mol
Exact Mass370.14
IUPAC Name(2S,3R)-3,5,7-trihydroxy-8-methoxy-6-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one
SMILESCOc1c(O)c(CC=C(C)C)c(O)c2c1O[C@@H](c1ccccc1)[C@@H](O)C2=O
InChIInChI=1S/C21H22O6/c1-11(2)9-10-13-15(22)14-17(24)18(25)19(12-7-5-4-6-8-12)27-20(14)21(26-3)16(13)23/h4-9,18-19,22-23,25H,10H2,1-3H3/t18-,19-/m0/s1
InChIKeyUQWHUIAIZPLDDZ-OALUTQOASA-N
XLogP3.29
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-5,7-dihydroxy-6-methoxy-8-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one
CID 15895373
7-hydroxy-8-(4-hydroxyphenyl)-5-methoxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one
CID 10646583
3,5,7-trihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 14540008
(2R,3S)-2-(2,6-dihydroxy-4-methoxyphenyl)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5,7-trihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 163026378
(2S,3S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-methoxy-2,3-dihydrochromen-4-one
CID 163103401
(2R,3R)-2-(2,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 102444397
3-hydroxy-2-(4-hydroxyphenyl)-5,7-dimethoxy-6,8-dimethyl-2,3-dihydrochromen-4-one
CID 162866969
5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 71504671
8-(3,7-dimethylocta-2,6-dienyl)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 162917893
(3R)-3,7-dihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 25227607
3,7-dihydroxy-5-methoxy-2-phenyl-2,3-dihydrochromen-4-one
CID 597405
5,7-dihydroxy-3,8-dimethoxy-2-phenyl-2,3-dihydrochromen-4-one
CID 24868417

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3,5,7-trihydroxy-8-methoxy-6-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one?
The IUPAC name of (2S,3R)-3,5,7-trihydroxy-8-methoxy-6-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one (CID 163015493) is (2S,3R)-3,5,7-trihydroxy-8-methoxy-6-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2S,3R)-3,5,7-trihydroxy-8-methoxy-6-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one?
The canonical SMILES for (2S,3R)-3,5,7-trihydroxy-8-methoxy-6-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one is COc1c(O)c(CC=C(C)C)c(O)c2c1O[C@@H](c1ccccc1)[C@@H](O)C2=O.
What is the InChIKey of (2S,3R)-3,5,7-trihydroxy-8-methoxy-6-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one?
The InChIKey is UQWHUIAIZPLDDZ-OALUTQOASA-N. The full InChI is InChI=1S/C21H22O6/c1-11(2)9-10-13-15(22)14-17(24)18(25)19(12-7-5-4-6-8-12)27-20(14)21(26-3)16(13)23/h4-9,18-19,22-23,25H,10H2,1-3H3/t18-,19-/m0/s1.
What are the key properties of (2S,3R)-3,5,7-trihydroxy-8-methoxy-6-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one?
(2S,3R)-3,5,7-trihydroxy-8-methoxy-6-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one has a molecular weight of 370.40 g/mol, XLogP of 3.29, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3,5,7-trihydroxy-8-methoxy-6-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one is sourced from PubChem (CID 163015493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).