6,8-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-naphthalen-1-one

C23H24O11 — CID 162915880

IUPAC6,8-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-naphthalen-1-one
SMILESCOc1cc(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)c3c(O)cc(O)cc3C2)ccc1O
InChIInChI=1S/C23H24O11/c1-32-15-6-9(2-3-13(15)26)12-5-10-4-11(25)7-14(27)17(10)19(29)22(12)34-23-21(31)20(30)18(28)16(8-24)33-23/h2-4,6-7,16,18,20-21,23-28,30-31H,5,8H2,1H3
InChIKeyREVSHYYBHHEKLU-UHFFFAOYSA-N
MW476.43 g/mol
LogP-0.22
Rot. Bonds5

About 6,8-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-naphthalen-1-one

6,8-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-naphthalen-1-one (PubChem CID 162915880) has the molecular formula C23H24O11 and a molecular weight of 476.43 g/mol. Its IUPAC name is 6,8-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-naphthalen-1-one.

Molecular Properties

Compound Name6,8-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-naphthalen-1-one
PubChem CID162915880
Molecular FormulaC23H24O11
Molecular Weight476.43 g/mol
Exact Mass476.13
IUPAC Name6,8-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-naphthalen-1-one
SMILESCOc1cc(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)c3c(O)cc(O)cc3C2)ccc1O
InChIInChI=1S/C23H24O11/c1-32-15-6-9(2-3-13(15)26)12-5-10-4-11(25)7-14(27)17(10)19(29)22(12)34-23-21(31)20(30)18(28)16(8-24)33-23/h2-4,6-7,16,18,20-21,23-28,30-31H,5,8H2,1H3
InChIKeyREVSHYYBHHEKLU-UHFFFAOYSA-N
XLogP-0.22
TPSA186.37 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500476.43
LogP ≤ 5-0.22
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

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Related Compounds

3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-naphthalen-1-one
CID 71027937
2-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-4H-naphthalen-1-one
CID 59848183
2,6,8-trihydroxy-3-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4H-naphthalen-1-one
CID 148809113
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 13245586
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 51402809
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 42433478
3,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162845922
3-(4-hydroxy-3-methoxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroisochromen-1-one
CID 85260359
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102021034
(2R,3R,4S,5R,6R)-2-[3-hydroxy-5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163001697
2-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)ethanone
CID 101405796
3,5,7-trihydroxy-2-[3-methoxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 72551449

Frequently Asked Questions

What is the IUPAC name of 6,8-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-naphthalen-1-one?
The IUPAC name of 6,8-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-naphthalen-1-one (CID 162915880) is 6,8-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-naphthalen-1-one.
What is the SMILES notation for 6,8-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-naphthalen-1-one?
The canonical SMILES for 6,8-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-naphthalen-1-one is COc1cc(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)c3c(O)cc(O)cc3C2)ccc1O.
What is the InChIKey of 6,8-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-naphthalen-1-one?
The InChIKey is REVSHYYBHHEKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O11/c1-32-15-6-9(2-3-13(15)26)12-5-10-4-11(25)7-14(27)17(10)19(29)22(12)34-23-21(31)20(30)18(28)16(8-24)33-23/h2-4,6-7,16,18,20-21,23-28,30-31H,5,8H2,1H3.
What are the key properties of 6,8-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-naphthalen-1-one?
6,8-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-naphthalen-1-one has a molecular weight of 476.43 g/mol, XLogP of -0.22, 5 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-naphthalen-1-one is sourced from PubChem (CID 162915880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).