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

C22H22O11 — CID 148809113

IUPAC2,6,8-trihydroxy-3-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4H-naphthalen-1-one
SMILESO=C1C(O)=C(c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)Cc2cc(O)cc(O)c21
InChIInChI=1S/C22H22O11/c23-7-15-18(28)20(30)21(31)22(33-15)32-14-2-1-8(5-12(14)25)11-4-9-3-10(24)6-13(26)16(9)19(29)17(11)27/h1-3,5-6,15,18,20-28,30-31H,4,7H2/t15-,18-,20+,21-,22-/m1/s1
InChIKeyOPNZLCLEBJKBRA-BZGGIJSCSA-N
MW462.41 g/mol
LogP-0.31
Rot. Bonds4

About 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

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 (PubChem CID 148809113) has the molecular formula C22H22O11 and a molecular weight of 462.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,6,8-trihydroxy-3-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4H-naphthalen-1-one
PubChem CID148809113
Molecular FormulaC22H22O11
Molecular Weight462.41 g/mol
Exact Mass462.12
IUPAC Name2,6,8-trihydroxy-3-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4H-naphthalen-1-one
SMILESO=C1C(O)=C(c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)Cc2cc(O)cc(O)c21
InChIInChI=1S/C22H22O11/c23-7-15-18(28)20(30)21(31)22(33-15)32-14-2-1-8(5-12(14)25)11-4-9-3-10(24)6-13(26)16(9)19(29)17(11)27/h1-3,5-6,15,18,20-28,30-31H,4,7H2/t15-,18-,20+,21-,22-/m1/s1
InChIKeyOPNZLCLEBJKBRA-BZGGIJSCSA-N
XLogP-0.31
TPSA197.37 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500462.41
LogP ≤ 5-0.31
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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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
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
2-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-4H-naphthalen-1-one
CID 59848183
5,7-dihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 5319116
3,5,7-trihydroxy-2-[3-hydroxy-4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 51402821
5,7-dihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 5320835
5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-2-benzofuran-1-one
CID 73352637
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(10R)-5,7,10-trihydroxy-9,10-dihydrophenanthren-4-yl]oxy]oxane-3,4,5-triol
CID 73212478
2-[3-hydroxy-4-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 161346769
2-[3-hydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 90473841
4-hydroxy-10-oxo-5-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid
CID 162939651
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-hydroxy-4-methylphenoxy)oxane-3,4,5-triol
CID 90127111

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1C(O)=C(c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)Cc2cc(O)cc(O)c21.
What is the InChIKey of 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?
The InChIKey is OPNZLCLEBJKBRA-BZGGIJSCSA-N. The full InChI is InChI=1S/C22H22O11/c23-7-15-18(28)20(30)21(31)22(33-15)32-14-2-1-8(5-12(14)25)11-4-9-3-10(24)6-13(26)16(9)19(29)17(11)27/h1-3,5-6,15,18,20-28,30-31H,4,7H2/t15-,18-,20+,21-,22-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 462.41 g/mol, XLogP of -0.31, 4 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 148809113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).