1-[1,5-dihydroxy-3-methyl-8-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxynaphthalen-2-yl]ethanone

C24H30O13 — CID 636616

IUPAC1-[1,5-dihydroxy-3-methyl-8-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxynaphthalen-2-yl]ethanone
SMILESCC(=O)c1c(C)cc2c(O)ccc(O[C@H]3O[C@H](CO[C@H]4OC[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)c2c1O
InChIInChI=1S/C24H30O13/c1-8-5-10-11(26)3-4-13(16(10)19(30)15(8)9(2)25)36-24-22(33)20(31)18(29)14(37-24)7-35-23-21(32)17(28)12(27)6-34-23/h3-5,12,14,17-18,20-24,26-33H,6-7H2,1-2H3/t12-,14+,17-,18-,20-,21+,22+,23+,24-/m0/s1
InChIKeyPXPMKWLZBSCHGL-ZUYGJWCISA-N
MW526.49 g/mol
LogP-1.60
Rot. Bonds6

About 1-[1,5-dihydroxy-3-methyl-8-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxynaphthalen-2-yl]ethanone

1-[1,5-dihydroxy-3-methyl-8-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxynaphthalen-2-yl]ethanone (PubChem CID 636616) has the molecular formula C24H30O13 and a molecular weight of 526.49 g/mol. Its IUPAC name is 1-[1,5-dihydroxy-3-methyl-8-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxynaphthalen-2-yl]ethanone.

Molecular Properties

Compound Name1-[1,5-dihydroxy-3-methyl-8-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxynaphthalen-2-yl]ethanone
PubChem CID636616
Molecular FormulaC24H30O13
Molecular Weight526.49 g/mol
Exact Mass526.17
IUPAC Name1-[1,5-dihydroxy-3-methyl-8-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxynaphthalen-2-yl]ethanone
SMILESCC(=O)c1c(C)cc2c(O)ccc(O[C@H]3O[C@H](CO[C@H]4OC[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)c2c1O
InChIInChI=1S/C24H30O13/c1-8-5-10-11(26)3-4-13(16(10)19(30)15(8)9(2)25)36-24-22(33)20(31)18(29)14(37-24)7-35-23-21(32)17(28)12(27)6-34-23/h3-5,12,14,17-18,20-24,26-33H,6-7H2,1-2H3/t12-,14+,17-,18-,20-,21+,22+,23+,24-/m0/s1
InChIKeyPXPMKWLZBSCHGL-ZUYGJWCISA-N
XLogP-1.60
TPSA215.83 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500526.49
LogP ≤ 5-1.60
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Analyze 1-[1,5-dihydroxy-3-methyl-8-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxynaphthalen-2-yl]ethanone with MolForge

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Related Compounds

(2S,3R,4S,5S,6R)-2-(4,8-dihydroxy-6-methylnaphthalen-1-yl)oxy-6-[[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
CID 10531864
2-(4,8-dihydroxy-6-methylnaphthalen-1-yl)oxy-6-[[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
CID 162880812
1-[4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]ethanone
CID 154497149
1-[4-methoxy-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]ethanone
CID 5320381
1-[1-hydroxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxynaphthalen-2-yl]ethanone
CID 101203815
1-hydroxy-2,3,4,5-tetramethoxy-8-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyxanthen-9-one
CID 163055950
1-[1-hydroxy-8-methoxy-3-methyl-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxynaphthalen-2-yl]ethanone
CID 162930933
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-[2-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-4-methoxyphenyl]ethanone
CID 85098069
methyl 5-methoxy-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybenzoate
CID 124915609
(2S,3R,4S,5S,6R)-2-(4-hydroxy-2,6-dimethoxyphenoxy)-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
CID 56957742
1,6-dihydroxy-2-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione
CID 162802655

Frequently Asked Questions

What is the IUPAC name of 1-[1,5-dihydroxy-3-methyl-8-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxynaphthalen-2-yl]ethanone?
The IUPAC name of 1-[1,5-dihydroxy-3-methyl-8-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxynaphthalen-2-yl]ethanone (CID 636616) is 1-[1,5-dihydroxy-3-methyl-8-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxynaphthalen-2-yl]ethanone.
What is the SMILES notation for 1-[1,5-dihydroxy-3-methyl-8-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxynaphthalen-2-yl]ethanone?
The canonical SMILES for 1-[1,5-dihydroxy-3-methyl-8-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxynaphthalen-2-yl]ethanone is CC(=O)c1c(C)cc2c(O)ccc(O[C@H]3O[C@H](CO[C@H]4OC[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)c2c1O.
What is the InChIKey of 1-[1,5-dihydroxy-3-methyl-8-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxynaphthalen-2-yl]ethanone?
The InChIKey is PXPMKWLZBSCHGL-ZUYGJWCISA-N. The full InChI is InChI=1S/C24H30O13/c1-8-5-10-11(26)3-4-13(16(10)19(30)15(8)9(2)25)36-24-22(33)20(31)18(29)14(37-24)7-35-23-21(32)17(28)12(27)6-34-23/h3-5,12,14,17-18,20-24,26-33H,6-7H2,1-2H3/t12-,14+,17-,18-,20-,21+,22+,23+,24-/m0/s1.
What are the key properties of 1-[1,5-dihydroxy-3-methyl-8-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxynaphthalen-2-yl]ethanone?
1-[1,5-dihydroxy-3-methyl-8-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxynaphthalen-2-yl]ethanone has a molecular weight of 526.49 g/mol, XLogP of -1.60, 6 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,5-dihydroxy-3-methyl-8-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxynaphthalen-2-yl]ethanone is sourced from PubChem (CID 636616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).