5,7-dihydroxy-3-[4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl]-2,3-dihydrochromen-4-one

C21H22O6 — CID 162994604

IUPAC5,7-dihydroxy-3-[4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl]-2,3-dihydrochromen-4-one
SMILESC=CC(C)(C)c1cc(C2COc3cc(O)cc(O)c3C2=O)c(OC)cc1O
InChIInChI=1S/C21H22O6/c1-5-21(2,3)14-8-12(17(26-4)9-15(14)23)13-10-27-18-7-11(22)6-16(24)19(18)20(13)25/h5-9,13,22-24H,1,10H2,2-4H3
InChIKeyDVOBXRXPMIWESL-UHFFFAOYSA-N
MW370.40 g/mol
LogP3.63
Rot. Bonds4

About 5,7-dihydroxy-3-[4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl]-2,3-dihydrochromen-4-one

5,7-dihydroxy-3-[4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl]-2,3-dihydrochromen-4-one (PubChem CID 162994604) has the molecular formula C21H22O6 and a molecular weight of 370.40 g/mol. Its IUPAC name is 5,7-dihydroxy-3-[4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl]-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name5,7-dihydroxy-3-[4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl]-2,3-dihydrochromen-4-one
PubChem CID162994604
Molecular FormulaC21H22O6
Molecular Weight370.40 g/mol
Exact Mass370.14
IUPAC Name5,7-dihydroxy-3-[4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl]-2,3-dihydrochromen-4-one
SMILESC=CC(C)(C)c1cc(C2COc3cc(O)cc(O)c3C2=O)c(OC)cc1O
InChIInChI=1S/C21H22O6/c1-5-21(2,3)14-8-12(17(26-4)9-15(14)23)13-10-27-18-7-11(22)6-16(24)19(18)20(13)25/h5-9,13,22-24H,1,10H2,2-4H3
InChIKeyDVOBXRXPMIWESL-UHFFFAOYSA-N
XLogP3.63
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 ≤ 53.63
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

(3R)-3-(2,4-dihydroxy-3-methoxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one
CID 162857311
(3S)-5,7-dihydroxy-3-[2-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one
CID 636604
3-[2,4-dihydroxy-3-(7-hydroxy-3,7-dimethyloct-2-enyl)phenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one
CID 74957395
(3R)-3-(2,4-dihydroxyphenyl)-5,7-dimethoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 46232310
7-hydroxy-3-(2-hydroxy-3,4-dimethoxyphenyl)-2,3-dihydrochromen-4-one
CID 24796965
(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
4-[4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl]-6-(4-hydroxyphenyl)-3-(2-methylphenyl)-4,5-dihydropyrimidin-2-one
CID 141477682
(3S)-5,7-dimethoxy-3-(2,3,4-trimethoxyphenyl)-2,3-dihydrochromen-4-one
CID 163087597
benzene-1,2,3-triol;(3R)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one
CID 144974292
(3S)-3-(2-hydroxy-4-methoxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one
CID 163056950
(3S)-8-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-3-(4-hydroxy-2-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 162884821
5-hydroxy-7-[[(3S)-5-hydroxy-3-(4-hydroxy-2,3-dimethoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]chromen-4-one
CID 163054492

Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-3-[4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl]-2,3-dihydrochromen-4-one?
The IUPAC name of 5,7-dihydroxy-3-[4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl]-2,3-dihydrochromen-4-one (CID 162994604) is 5,7-dihydroxy-3-[4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl]-2,3-dihydrochromen-4-one.
What is the SMILES notation for 5,7-dihydroxy-3-[4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl]-2,3-dihydrochromen-4-one?
The canonical SMILES for 5,7-dihydroxy-3-[4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl]-2,3-dihydrochromen-4-one is C=CC(C)(C)c1cc(C2COc3cc(O)cc(O)c3C2=O)c(OC)cc1O.
What is the InChIKey of 5,7-dihydroxy-3-[4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl]-2,3-dihydrochromen-4-one?
The InChIKey is DVOBXRXPMIWESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O6/c1-5-21(2,3)14-8-12(17(26-4)9-15(14)23)13-10-27-18-7-11(22)6-16(24)19(18)20(13)25/h5-9,13,22-24H,1,10H2,2-4H3.
What are the key properties of 5,7-dihydroxy-3-[4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl]-2,3-dihydrochromen-4-one?
5,7-dihydroxy-3-[4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl]-2,3-dihydrochromen-4-one has a molecular weight of 370.40 g/mol, XLogP of 3.63, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-3-[4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl]-2,3-dihydrochromen-4-one is sourced from PubChem (CID 162994604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).