3-(4-hydroxyphenyl)-5,6-dimethyl-7-[2,3,4-trihydroxy-5-(methoxymethyl)cyclohexyl]oxychromen-4-one

C25H28O8 — CID 59972334

IUPAC3-(4-hydroxyphenyl)-5,6-dimethyl-7-[2,3,4-trihydroxy-5-(methoxymethyl)cyclohexyl]oxychromen-4-one
SMILESCOCC1CC(Oc2cc3occ(-c4ccc(O)cc4)c(=O)c3c(C)c2C)C(O)C(O)C1O
InChIInChI=1S/C25H28O8/c1-12-13(2)21-19(32-11-17(23(21)28)14-4-6-16(26)7-5-14)9-18(12)33-20-8-15(10-31-3)22(27)25(30)24(20)29/h4-7,9,11,15,20,22,24-27,29-30H,8,10H2,1-3H3
InChIKeyBDPZWYZAVMTJDN-UHFFFAOYSA-N
MW456.49 g/mol
LogP2.28
Rot. Bonds5

About 3-(4-hydroxyphenyl)-5,6-dimethyl-7-[2,3,4-trihydroxy-5-(methoxymethyl)cyclohexyl]oxychromen-4-one

3-(4-hydroxyphenyl)-5,6-dimethyl-7-[2,3,4-trihydroxy-5-(methoxymethyl)cyclohexyl]oxychromen-4-one (PubChem CID 59972334) has the molecular formula C25H28O8 and a molecular weight of 456.49 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-5,6-dimethyl-7-[2,3,4-trihydroxy-5-(methoxymethyl)cyclohexyl]oxychromen-4-one.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-5,6-dimethyl-7-[2,3,4-trihydroxy-5-(methoxymethyl)cyclohexyl]oxychromen-4-one
PubChem CID59972334
Molecular FormulaC25H28O8
Molecular Weight456.49 g/mol
Exact Mass456.18
IUPAC Name3-(4-hydroxyphenyl)-5,6-dimethyl-7-[2,3,4-trihydroxy-5-(methoxymethyl)cyclohexyl]oxychromen-4-one
SMILESCOCC1CC(Oc2cc3occ(-c4ccc(O)cc4)c(=O)c3c(C)c2C)C(O)C(O)C1O
InChIInChI=1S/C25H28O8/c1-12-13(2)21-19(32-11-17(23(21)28)14-4-6-16(26)7-5-14)9-18(12)33-20-8-15(10-31-3)22(27)25(30)24(20)29/h4-7,9,11,15,20,22,24-27,29-30H,8,10H2,1-3H3
InChIKeyBDPZWYZAVMTJDN-UHFFFAOYSA-N
XLogP2.28
TPSA129.59 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-(4-hydroxyphenyl)-5,6-dimethyl-7-[2,3,4-trihydroxy-5-(methoxymethyl)cyclohexyl]oxychromen-4-one with MolForge

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Related Compounds

5-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 162905363
5-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-7-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 163053098
7-hydroxy-3-(4-hydroxyphenyl)-5-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 69163428
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-5-yl]oxyoxane-2-carboxylic acid
CID 90925259
3-(4-hydroxyphenyl)-6-methoxy-7-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 124933264
3-(4-hydroxyphenyl)-6-methoxy-7-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 25320437
5-hydroxy-6-methoxy-3-(4-methoxyphenyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 154828490
5-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 51521847
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
CID 15940724
5-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 141346577
5-hydroxy-6,7-dimethoxy-3-[4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 163004933
5-hydroxy-6,7-dimethoxy-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 163004931

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)-5,6-dimethyl-7-[2,3,4-trihydroxy-5-(methoxymethyl)cyclohexyl]oxychromen-4-one?
The IUPAC name of 3-(4-hydroxyphenyl)-5,6-dimethyl-7-[2,3,4-trihydroxy-5-(methoxymethyl)cyclohexyl]oxychromen-4-one (CID 59972334) is 3-(4-hydroxyphenyl)-5,6-dimethyl-7-[2,3,4-trihydroxy-5-(methoxymethyl)cyclohexyl]oxychromen-4-one.
What is the SMILES notation for 3-(4-hydroxyphenyl)-5,6-dimethyl-7-[2,3,4-trihydroxy-5-(methoxymethyl)cyclohexyl]oxychromen-4-one?
The canonical SMILES for 3-(4-hydroxyphenyl)-5,6-dimethyl-7-[2,3,4-trihydroxy-5-(methoxymethyl)cyclohexyl]oxychromen-4-one is COCC1CC(Oc2cc3occ(-c4ccc(O)cc4)c(=O)c3c(C)c2C)C(O)C(O)C1O.
What is the InChIKey of 3-(4-hydroxyphenyl)-5,6-dimethyl-7-[2,3,4-trihydroxy-5-(methoxymethyl)cyclohexyl]oxychromen-4-one?
The InChIKey is BDPZWYZAVMTJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O8/c1-12-13(2)21-19(32-11-17(23(21)28)14-4-6-16(26)7-5-14)9-18(12)33-20-8-15(10-31-3)22(27)25(30)24(20)29/h4-7,9,11,15,20,22,24-27,29-30H,8,10H2,1-3H3.
What are the key properties of 3-(4-hydroxyphenyl)-5,6-dimethyl-7-[2,3,4-trihydroxy-5-(methoxymethyl)cyclohexyl]oxychromen-4-one?
3-(4-hydroxyphenyl)-5,6-dimethyl-7-[2,3,4-trihydroxy-5-(methoxymethyl)cyclohexyl]oxychromen-4-one has a molecular weight of 456.49 g/mol, XLogP of 2.28, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)-5,6-dimethyl-7-[2,3,4-trihydroxy-5-(methoxymethyl)cyclohexyl]oxychromen-4-one is sourced from PubChem (CID 59972334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).