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

C25H32O12 — CID 101203815

IUPAC1-[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
SMILESCC(=O)c1c(C)cc2cccc(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c2c1O
InChIInChI=1S/C25H32O12/c1-9-7-12-5-4-6-13(16(12)19(29)15(9)10(2)26)36-25-23(33)21(31)18(28)14(37-25)8-34-24-22(32)20(30)17(27)11(3)35-24/h4-7,11,14,17-18,20-25,27-33H,8H2,1-3H3/t11-,14+,17-,18+,20+,21-,22+,23+,24+,25+/m0/s1
InChIKeyQEDNXAHYDUCXTC-FSMASMOQSA-N
MW524.52 g/mol
LogP-0.91
Rot. Bonds6

About 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

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 (PubChem CID 101203815) has the molecular formula C25H32O12 and a molecular weight of 524.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID101203815
Molecular FormulaC25H32O12
Molecular Weight524.52 g/mol
Exact Mass524.19
IUPAC Name1-[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
SMILESCC(=O)c1c(C)cc2cccc(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c2c1O
InChIInChI=1S/C25H32O12/c1-9-7-12-5-4-6-13(16(12)19(29)15(9)10(2)26)36-25-23(33)21(31)18(28)14(37-25)8-34-24-22(32)20(30)17(27)11(3)35-24/h4-7,11,14,17-18,20-25,27-33H,8H2,1-3H3/t11-,14+,17-,18+,20+,21-,22+,23+,24+,25+/m0/s1
InChIKeyQEDNXAHYDUCXTC-FSMASMOQSA-N
XLogP-0.91
TPSA195.60 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500524.52
LogP ≤ 5-0.91
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Related Compounds

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-[1,5-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
1,8-dihydroxy-2-methyl-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione
CID 162905211
(2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(trideuteriomethoxy)phenoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 169440899
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
2-methyl-6-[[3,4,5-trihydroxy-6-(6-hydroxy-1,5,7-trimethoxyphenanthren-2-yl)oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
CID 163104612
(2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3,4,5-trihydroxyphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 162930745
2-methyl-6-[[3,4,5-trihydroxy-6-(2-hydroxy-4-prop-1-enylphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 162789497
1-(1-hydroxy-3-methyl-8-propoxynaphthalen-2-yl)ethanone
CID 90676491
4-hydroxy-5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-1H-benzo[f][2]benzofuran-3-one
CID 162903348
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)c1c(C)cc2cccc(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[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-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?
The InChIKey is QEDNXAHYDUCXTC-FSMASMOQSA-N. The full InChI is InChI=1S/C25H32O12/c1-9-7-12-5-4-6-13(16(12)19(29)15(9)10(2)26)36-25-23(33)21(31)18(28)14(37-25)8-34-24-22(32)20(30)17(27)11(3)35-24/h4-7,11,14,17-18,20-25,27-33H,8H2,1-3H3/t11-,14+,17-,18+,20+,21-,22+,23+,24+,25+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 524.52 g/mol, XLogP of -0.91, 6 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 101203815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).