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

C19H22O8 — CID 102031770

IUPAC1-[6-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-1-hydroxy-8-methoxy-3-methylnaphthalen-2-yl]ethanone
SMILESCOc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc2cc(C)c(C(C)=O)c(O)c12
InChIInChI=1S/C19H22O8/c1-8-4-10-5-11(26-19-18(24)16(22)13(7-20)27-19)6-12(25-3)15(10)17(23)14(8)9(2)21/h4-6,13,16,18-20,22-24H,7H2,1-3H3/t13-,16-,18-,19-/m1/s1
InChIKeyAVYRWRRYPRHDJL-ZQNRLITLSA-N
MW378.38 g/mol
LogP0.88
Rot. Bonds5

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

1-[6-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-1-hydroxy-8-methoxy-3-methylnaphthalen-2-yl]ethanone (PubChem CID 102031770) has the molecular formula C19H22O8 and a molecular weight of 378.38 g/mol. Its IUPAC name is 1-[6-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-1-hydroxy-8-methoxy-3-methylnaphthalen-2-yl]ethanone.

Molecular Properties

Compound Name1-[6-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-1-hydroxy-8-methoxy-3-methylnaphthalen-2-yl]ethanone
PubChem CID102031770
Molecular FormulaC19H22O8
Molecular Weight378.38 g/mol
Exact Mass378.13
IUPAC Name1-[6-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-1-hydroxy-8-methoxy-3-methylnaphthalen-2-yl]ethanone
SMILESCOc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc2cc(C)c(C(C)=O)c(O)c12
InChIInChI=1S/C19H22O8/c1-8-4-10-5-11(26-19-18(24)16(22)13(7-20)27-19)6-12(25-3)15(10)17(23)14(8)9(2)21/h4-6,13,16,18-20,22-24H,7H2,1-3H3/t13-,16-,18-,19-/m1/s1
InChIKeyAVYRWRRYPRHDJL-ZQNRLITLSA-N
XLogP0.88
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 50.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Related Compounds

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-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-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-[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
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-[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
(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
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
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

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-1-hydroxy-8-methoxy-3-methylnaphthalen-2-yl]ethanone?
The IUPAC name of 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) is 1-[6-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-1-hydroxy-8-methoxy-3-methylnaphthalen-2-yl]ethanone.
What is the SMILES notation for 1-[6-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-1-hydroxy-8-methoxy-3-methylnaphthalen-2-yl]ethanone?
The canonical SMILES for 1-[6-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-1-hydroxy-8-methoxy-3-methylnaphthalen-2-yl]ethanone is COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc2cc(C)c(C(C)=O)c(O)c12.
What is the InChIKey of 1-[6-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-1-hydroxy-8-methoxy-3-methylnaphthalen-2-yl]ethanone?
The InChIKey is AVYRWRRYPRHDJL-ZQNRLITLSA-N. The full InChI is InChI=1S/C19H22O8/c1-8-4-10-5-11(26-19-18(24)16(22)13(7-20)27-19)6-12(25-3)15(10)17(23)14(8)9(2)21/h4-6,13,16,18-20,22-24H,7H2,1-3H3/t13-,16-,18-,19-/m1/s1.
What are the key properties of 1-[6-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-1-hydroxy-8-methoxy-3-methylnaphthalen-2-yl]ethanone?
1-[6-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-1-hydroxy-8-methoxy-3-methylnaphthalen-2-yl]ethanone has a molecular weight of 378.38 g/mol, XLogP of 0.88, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-1-hydroxy-8-methoxy-3-methylnaphthalen-2-yl]ethanone is sourced from PubChem (CID 102031770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).