methyl 3,4,5-trihydroxy-2-[(2S,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxobenzo[7]annulene-8-carboxylate

C19H20O10 — CID 143917045

IUPACmethyl 3,4,5-trihydroxy-2-[(2S,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxobenzo[7]annulene-8-carboxylate
SMILESCOC(=O)c1cc(=O)c(O)c2c(O)c(O)c(O[C@H]3C[C@@H](O)C[C@@H](CO)O3)cc2c1
InChIInChI=1S/C19H20O10/c1-27-19(26)9-2-8-4-13(29-14-6-10(21)5-11(7-20)28-14)17(24)18(25)15(8)16(23)12(22)3-9/h2-4,10-11,14,20-21,24-25H,5-7H2,1H3,(H,22,23)/t10-,11-,14-/m0/s1
InChIKeyWRVLFULRKLHOGN-MJVIPROJSA-N
MW408.36 g/mol
LogP0.34
Rot. Bonds4

About methyl 3,4,5-trihydroxy-2-[(2S,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxobenzo[7]annulene-8-carboxylate

methyl 3,4,5-trihydroxy-2-[(2S,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxobenzo[7]annulene-8-carboxylate (PubChem CID 143917045) has the molecular formula C19H20O10 and a molecular weight of 408.36 g/mol. Its IUPAC name is methyl 3,4,5-trihydroxy-2-[(2S,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxobenzo[7]annulene-8-carboxylate.

Molecular Properties

Compound Namemethyl 3,4,5-trihydroxy-2-[(2S,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxobenzo[7]annulene-8-carboxylate
PubChem CID143917045
Molecular FormulaC19H20O10
Molecular Weight408.36 g/mol
Exact Mass408.11
IUPAC Namemethyl 3,4,5-trihydroxy-2-[(2S,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxobenzo[7]annulene-8-carboxylate
SMILESCOC(=O)c1cc(=O)c(O)c2c(O)c(O)c(O[C@H]3C[C@@H](O)C[C@@H](CO)O3)cc2c1
InChIInChI=1S/C19H20O10/c1-27-19(26)9-2-8-4-13(29-14-6-10(21)5-11(7-20)28-14)17(24)18(25)15(8)16(23)12(22)3-9/h2-4,10-11,14,20-21,24-25H,5-7H2,1H3,(H,22,23)/t10-,11-,14-/m0/s1
InChIKeyWRVLFULRKLHOGN-MJVIPROJSA-N
XLogP0.34
TPSA162.98 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.36
LogP ≤ 50.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze methyl 3,4,5-trihydroxy-2-[(2S,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxobenzo[7]annulene-8-carboxylate with MolForge

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Related Compounds

methyl 3,4,5-trihydroxy-2-methoxy-6-oxobenzo[7]annulene-8-carboxylate
CID 5306188
methyl 2-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4,6-trihydroxy-5-oxobenzo[7]annulene-8-carboxylate
CID 143917022
methyl 2-[3-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]-3,4,6-trihydroxy-5-oxobenzo[7]annulene-8-carboxylate
CID 154044250
ethyl 2-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 123138168
2-(hydroxymethyl)-6-methoxyoxan-4-ol
CID 14831299
methyl 2-[3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropoxy]-3,4,6-trihydroxy-5-oxobenzo[7]annulene-8-carboxylate
CID 159598883
2-amino-2-[4-[(4S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide;methanol
CID 153389306
6-(3,4,6-trihydroxy-8-methoxycarbonyl-5-oxobenzo[7]annulen-2-yl)oxyhexanoic acid
CID 152775823
2-amino-N-[(4S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[4-[(2S,4S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide;methanol
CID 167448196
4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol
CID 145108253
(2S)-2-amino-3-[4-[(2S,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanal
CID 162737111
(2S)-5-hydroxy-7-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 166662191

Frequently Asked Questions

What is the IUPAC name of methyl 3,4,5-trihydroxy-2-[(2S,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxobenzo[7]annulene-8-carboxylate?
The IUPAC name of methyl 3,4,5-trihydroxy-2-[(2S,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxobenzo[7]annulene-8-carboxylate (CID 143917045) is methyl 3,4,5-trihydroxy-2-[(2S,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxobenzo[7]annulene-8-carboxylate.
What is the SMILES notation for methyl 3,4,5-trihydroxy-2-[(2S,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxobenzo[7]annulene-8-carboxylate?
The canonical SMILES for methyl 3,4,5-trihydroxy-2-[(2S,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxobenzo[7]annulene-8-carboxylate is COC(=O)c1cc(=O)c(O)c2c(O)c(O)c(O[C@H]3C[C@@H](O)C[C@@H](CO)O3)cc2c1.
What is the InChIKey of methyl 3,4,5-trihydroxy-2-[(2S,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxobenzo[7]annulene-8-carboxylate?
The InChIKey is WRVLFULRKLHOGN-MJVIPROJSA-N. The full InChI is InChI=1S/C19H20O10/c1-27-19(26)9-2-8-4-13(29-14-6-10(21)5-11(7-20)28-14)17(24)18(25)15(8)16(23)12(22)3-9/h2-4,10-11,14,20-21,24-25H,5-7H2,1H3,(H,22,23)/t10-,11-,14-/m0/s1.
What are the key properties of methyl 3,4,5-trihydroxy-2-[(2S,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxobenzo[7]annulene-8-carboxylate?
methyl 3,4,5-trihydroxy-2-[(2S,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxobenzo[7]annulene-8-carboxylate has a molecular weight of 408.36 g/mol, XLogP of 0.34, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4,5-trihydroxy-2-[(2S,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxobenzo[7]annulene-8-carboxylate is sourced from PubChem (CID 143917045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).