methyl 1,5-dihydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylate

C18H20O10 — CID 44575428

IUPACmethyl 1,5-dihydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylate
SMILESCOC(=O)c1cc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2c(O)cccc2c1O
InChIInChI=1S/C18H20O10/c1-26-17(25)8-5-10(12-7(13(8)21)3-2-4-9(12)20)27-18-16(24)15(23)14(22)11(6-19)28-18/h2-5,11,14-16,18-24H,6H2,1H3/t11-,14-,15+,16-,18-/m0/s1
InChIKeyCLBNGMZCLWXWIT-PUCCSIKASA-N
MW396.35 g/mol
LogP-0.78
Rot. Bonds4

About methyl 1,5-dihydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylate

methyl 1,5-dihydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylate (PubChem CID 44575428) has the molecular formula C18H20O10 and a molecular weight of 396.35 g/mol. Its IUPAC name is methyl 1,5-dihydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 1,5-dihydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylate
PubChem CID44575428
Molecular FormulaC18H20O10
Molecular Weight396.35 g/mol
Exact Mass396.11
IUPAC Namemethyl 1,5-dihydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylate
SMILESCOC(=O)c1cc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2c(O)cccc2c1O
InChIInChI=1S/C18H20O10/c1-26-17(25)8-5-10(12-7(13(8)21)3-2-4-9(12)20)27-18-16(24)15(23)14(22)11(6-19)28-18/h2-5,11,14-16,18-24H,6H2,1H3/t11-,14-,15+,16-,18-/m0/s1
InChIKeyCLBNGMZCLWXWIT-PUCCSIKASA-N
XLogP-0.78
TPSA166.14 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.35
LogP ≤ 5-0.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze methyl 1,5-dihydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylate with MolForge

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Related Compounds

methyl 4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 69122434
(2S,3R,4S,5R,6R)-2-(4,8-dihydroxynaphthalen-1-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162936765
2-(4,8-dihydroxynaphthalen-1-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78190001
methyl 2-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybenzoate
CID 11397383
methyl 5-hydroxy-2-[[5-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]amino]benzoate
CID 85070420
methyl 4-hydroxy-2-[[5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]amino]-3-methoxybenzoate
CID 71698554
propan-2-yl 2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 54131228
3-hydroxy-4,5-dimethoxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one
CID 5316767
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
CID 91598575
1-[3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 71593490
2-(hydroxymethyl)-6-naphthalen-1-yloxyoxane-3,4,5-triol
CID 161416255
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 742489

Frequently Asked Questions

What is the IUPAC name of methyl 1,5-dihydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylate?
The IUPAC name of methyl 1,5-dihydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylate (CID 44575428) is methyl 1,5-dihydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylate.
What is the SMILES notation for methyl 1,5-dihydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylate?
The canonical SMILES for methyl 1,5-dihydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylate is COC(=O)c1cc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2c(O)cccc2c1O.
What is the InChIKey of methyl 1,5-dihydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylate?
The InChIKey is CLBNGMZCLWXWIT-PUCCSIKASA-N. The full InChI is InChI=1S/C18H20O10/c1-26-17(25)8-5-10(12-7(13(8)21)3-2-4-9(12)20)27-18-16(24)15(23)14(22)11(6-19)28-18/h2-5,11,14-16,18-24H,6H2,1H3/t11-,14-,15+,16-,18-/m0/s1.
What are the key properties of methyl 1,5-dihydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylate?
methyl 1,5-dihydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylate has a molecular weight of 396.35 g/mol, XLogP of -0.78, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,5-dihydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylate is sourced from PubChem (CID 44575428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).