3-cyclopentyloxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methylchromen-4-one

C21H20O6 — CID 23630380

IUPAC3-cyclopentyloxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methylchromen-4-one
SMILESCc1cc(O)cc2oc(-c3ccc(O)c(O)c3)c(OC3CCCC3)c(=O)c12
InChIInChI=1S/C21H20O6/c1-11-8-13(22)10-17-18(11)19(25)21(26-14-4-2-3-5-14)20(27-17)12-6-7-15(23)16(24)9-12/h6-10,14,22-24H,2-5H2,1H3
InChIKeyXHRWXLUEBMVSOC-UHFFFAOYSA-N
MW368.39 g/mol
LogP4.21
Rot. Bonds3

About 3-cyclopentyloxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methylchromen-4-one

3-cyclopentyloxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methylchromen-4-one (PubChem CID 23630380) has the molecular formula C21H20O6 and a molecular weight of 368.39 g/mol. Its IUPAC name is 3-cyclopentyloxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methylchromen-4-one.

Molecular Properties

Compound Name3-cyclopentyloxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methylchromen-4-one
PubChem CID23630380
Molecular FormulaC21H20O6
Molecular Weight368.39 g/mol
Exact Mass368.13
IUPAC Name3-cyclopentyloxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methylchromen-4-one
SMILESCc1cc(O)cc2oc(-c3ccc(O)c(O)c3)c(OC3CCCC3)c(=O)c12
InChIInChI=1S/C21H20O6/c1-11-8-13(22)10-17-18(11)19(25)21(26-14-4-2-3-5-14)20(27-17)12-6-7-15(23)16(24)9-12/h6-10,14,22-24H,2-5H2,1H3
InChIKeyXHRWXLUEBMVSOC-UHFFFAOYSA-N
XLogP4.21
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dihydroxy-6-methyloxan-2-yl)oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
CID 123924627
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 5320477
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]oxychromen-4-one
CID 163008904
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 54174440
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 15939939
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxychromen-4-one
CID 73207269
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(1S,2S,3R,4S,5S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxychromen-4-one
CID 162915285
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one;dihydrate
CID 24720981
3-(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
CID 162955500
3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
CID 162964070
3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
CID 42613954
[(2R,3S,4R,5R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate
CID 102047222

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyloxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methylchromen-4-one?
The IUPAC name of 3-cyclopentyloxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methylchromen-4-one (CID 23630380) is 3-cyclopentyloxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methylchromen-4-one.
What is the SMILES notation for 3-cyclopentyloxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methylchromen-4-one?
The canonical SMILES for 3-cyclopentyloxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methylchromen-4-one is Cc1cc(O)cc2oc(-c3ccc(O)c(O)c3)c(OC3CCCC3)c(=O)c12.
What is the InChIKey of 3-cyclopentyloxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methylchromen-4-one?
The InChIKey is XHRWXLUEBMVSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O6/c1-11-8-13(22)10-17-18(11)19(25)21(26-14-4-2-3-5-14)20(27-17)12-6-7-15(23)16(24)9-12/h6-10,14,22-24H,2-5H2,1H3.
What are the key properties of 3-cyclopentyloxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methylchromen-4-one?
3-cyclopentyloxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methylchromen-4-one has a molecular weight of 368.39 g/mol, XLogP of 4.21, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyloxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methylchromen-4-one is sourced from PubChem (CID 23630380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).