1-[8-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl]ethanone

C21H26O9 — CID 156582430

IUPAC1-[8-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl]ethanone
SMILESCOc1cc(O[C@@H]2O[C@H](CO)[C@@H](OC)[C@H](O)[C@H]2O)c2c(O)c(C(C)=O)c(C)cc2c1
InChIInChI=1S/C21H26O9/c1-9-5-11-6-12(27-3)7-13(16(11)17(24)15(9)10(2)23)29-21-19(26)18(25)20(28-4)14(8-22)30-21/h5-7,14,18-22,24-26H,8H2,1-4H3/t14-,18-,19-,20-,21-/m1/s1
InChIKeyYKNLTKUJCJSAGJ-QUMCUXDJSA-N
MW422.43 g/mol
LogP0.90
Rot. Bonds6

About 1-[8-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl]ethanone

1-[8-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl]ethanone (PubChem CID 156582430) has the molecular formula C21H26O9 and a molecular weight of 422.43 g/mol. Its IUPAC name is 1-[8-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl]ethanone.

Molecular Properties

Compound Name1-[8-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl]ethanone
PubChem CID156582430
Molecular FormulaC21H26O9
Molecular Weight422.43 g/mol
Exact Mass422.16
IUPAC Name1-[8-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl]ethanone
SMILESCOc1cc(O[C@@H]2O[C@H](CO)[C@@H](OC)[C@H](O)[C@H]2O)c2c(O)c(C(C)=O)c(C)cc2c1
InChIInChI=1S/C21H26O9/c1-9-5-11-6-12(27-3)7-13(16(11)17(24)15(9)10(2)23)29-21-19(26)18(25)20(28-4)14(8-22)30-21/h5-7,14,18-22,24-26H,8H2,1-4H3/t14-,18-,19-,20-,21-/m1/s1
InChIKeyYKNLTKUJCJSAGJ-QUMCUXDJSA-N
XLogP0.90
TPSA134.91 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 50.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 1-[8-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl]ethanone with MolForge

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Related Compounds

1-[6-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-1-hydroxy-8-methoxy-3-methylnaphthalen-2-yl]ethanone
CID 102031770
1-[1-hydroxy-6-methoxy-3-methyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]butan-1-one
CID 162829897
1-[1-hydroxy-6-methoxy-3-methyl-8-[3,4,5-trihydroxy-6-(4-hydroxypiperidin-4-yl)oxan-2-yl]oxynaphthalen-2-yl]ethanone
CID 162987996
1-[1-hydroxy-6-methoxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R)-1-hydroxy-2-(3-hydroxyphenyl)ethyl]oxan-2-yl]oxynaphthalen-2-yl]ethanone
CID 163096633
1-[8-[(2S,3R,4S,5S,6R)-6-[(1R,3S)-1,3-dihydroxy-3-phenylpropyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl]ethanone
CID 162838720
5-[6-(7-acetyl-8-hydroxy-3-methoxy-6-methylnaphthalen-1-yl)oxy-3,4,5-trihydroxyoxan-2-yl]-3-(aminomethyl)-5-hydroxypentanal
CID 163011604
1-[1-hydroxy-5-(hydroxymethyl)-6-methoxy-3-methyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]ethanone
CID 162833299
1-[8-[6-(3-ethyl-5-hydroxy-1,4-dihydroindol-5-yl)-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl]ethanone
CID 163055546
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
1-[(13S,14R)-6-hydroxy-2-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14,15,16,17-tetrahydro-13H-cyclopenta[a]phenanthren-7-yl]ethanone
CID 162828896
6-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-8-hydroxy-3-methylisochromen-1-one
CID 56657020
5-hydroxy-7-methyl-6-(3-phenylpropanoyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylic acid
CID 162839827

Frequently Asked Questions

What is the IUPAC name of 1-[8-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl]ethanone?
The IUPAC name of 1-[8-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl]ethanone (CID 156582430) is 1-[8-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl]ethanone.
What is the SMILES notation for 1-[8-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl]ethanone?
The canonical SMILES for 1-[8-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl]ethanone is COc1cc(O[C@@H]2O[C@H](CO)[C@@H](OC)[C@H](O)[C@H]2O)c2c(O)c(C(C)=O)c(C)cc2c1.
What is the InChIKey of 1-[8-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl]ethanone?
The InChIKey is YKNLTKUJCJSAGJ-QUMCUXDJSA-N. The full InChI is InChI=1S/C21H26O9/c1-9-5-11-6-12(27-3)7-13(16(11)17(24)15(9)10(2)23)29-21-19(26)18(25)20(28-4)14(8-22)30-21/h5-7,14,18-22,24-26H,8H2,1-4H3/t14-,18-,19-,20-,21-/m1/s1.
What are the key properties of 1-[8-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl]ethanone?
1-[8-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl]ethanone has a molecular weight of 422.43 g/mol, XLogP of 0.90, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl]ethanone is sourced from PubChem (CID 156582430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).