5-hydroxy-7-methoxy-2-methyl-6-[(Z)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl]chromen-4-one

C22H28O10 — CID 70682745

IUPAC5-hydroxy-7-methoxy-2-methyl-6-[(Z)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl]chromen-4-one
SMILESCOc1cc2oc(C)cc(=O)c2c(O)c1C/C=C(/C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C22H28O10/c1-10(9-30-22-21(28)20(27)19(26)16(8-23)32-22)4-5-12-14(29-3)7-15-17(18(12)25)13(24)6-11(2)31-15/h4,6-7,16,19-23,25-28H,5,8-9H2,1-3H3/b10-4-/t16-,19-,20+,21-,22-/m1/s1
InChIKeyAPIUPIUHUJUJME-AAZSDUQFSA-N
MW452.46 g/mol
LogP0.12
Rot. Bonds7

About 5-hydroxy-7-methoxy-2-methyl-6-[(Z)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl]chromen-4-one

5-hydroxy-7-methoxy-2-methyl-6-[(Z)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl]chromen-4-one (PubChem CID 70682745) has the molecular formula C22H28O10 and a molecular weight of 452.46 g/mol. Its IUPAC name is 5-hydroxy-7-methoxy-2-methyl-6-[(Z)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl]chromen-4-one.

Molecular Properties

Compound Name5-hydroxy-7-methoxy-2-methyl-6-[(Z)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl]chromen-4-one
PubChem CID70682745
Molecular FormulaC22H28O10
Molecular Weight452.46 g/mol
Exact Mass452.17
IUPAC Name5-hydroxy-7-methoxy-2-methyl-6-[(Z)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl]chromen-4-one
SMILESCOc1cc2oc(C)cc(=O)c2c(O)c1C/C=C(/C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C22H28O10/c1-10(9-30-22-21(28)20(27)19(26)16(8-23)32-22)4-5-12-14(29-3)7-15-17(18(12)25)13(24)6-11(2)31-15/h4,6-7,16,19-23,25-28H,5,8-9H2,1-3H3/b10-4-/t16-,19-,20+,21-,22-/m1/s1
InChIKeyAPIUPIUHUJUJME-AAZSDUQFSA-N
XLogP0.12
TPSA159.05 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 50.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

5,7-dihydroxy-2-methyl-6-[(Z)-3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl]chromen-4-one
CID 11958876
7-hydroxy-2-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 14524526
6-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-8-methoxy-2-methylbenzo[g]chromen-4-one
CID 139587610
7-hydroxy-8-[3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl]chromen-2-one
CID 162944477
7-methyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]furo[3,2-g]chromen-5-one
CID 102120190
5,7-dihydroxy-2-methyl-6-[3-methyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-enyl]chromen-4-one
CID 70686988
6-[6-[[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-8-methoxy-2-methylbenzo[g]chromen-4-one
CID 85229275
4-hydroxy-7-methyl-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-5-one
CID 23899994
(2R)-4-hydroxy-7-methyl-2-[2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-5-one
CID 38347375
(2R)-4-hydroxy-7-methyl-2-[2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-5-one
CID 124899856
5-hydroxy-6,7-dimethoxy-2-[4-[(2S,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 154962907
4-methoxy-7-methyl-2-[2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-5-one
CID 176520026

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-7-methoxy-2-methyl-6-[(Z)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl]chromen-4-one?
The IUPAC name of 5-hydroxy-7-methoxy-2-methyl-6-[(Z)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl]chromen-4-one (CID 70682745) is 5-hydroxy-7-methoxy-2-methyl-6-[(Z)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl]chromen-4-one.
What is the SMILES notation for 5-hydroxy-7-methoxy-2-methyl-6-[(Z)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl]chromen-4-one?
The canonical SMILES for 5-hydroxy-7-methoxy-2-methyl-6-[(Z)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl]chromen-4-one is COc1cc2oc(C)cc(=O)c2c(O)c1C/C=C(/C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 5-hydroxy-7-methoxy-2-methyl-6-[(Z)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl]chromen-4-one?
The InChIKey is APIUPIUHUJUJME-AAZSDUQFSA-N. The full InChI is InChI=1S/C22H28O10/c1-10(9-30-22-21(28)20(27)19(26)16(8-23)32-22)4-5-12-14(29-3)7-15-17(18(12)25)13(24)6-11(2)31-15/h4,6-7,16,19-23,25-28H,5,8-9H2,1-3H3/b10-4-/t16-,19-,20+,21-,22-/m1/s1.
What are the key properties of 5-hydroxy-7-methoxy-2-methyl-6-[(Z)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl]chromen-4-one?
5-hydroxy-7-methoxy-2-methyl-6-[(Z)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl]chromen-4-one has a molecular weight of 452.46 g/mol, XLogP of 0.12, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-7-methoxy-2-methyl-6-[(Z)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl]chromen-4-one is sourced from PubChem (CID 70682745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).