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

C25H30O17 — CID 143917022

IUPACmethyl 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
SMILESCOC(=O)c1cc(O)c(=O)c2c(O)c(O)c(O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4OC(CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)cc2c1
InChIInChI=1S/C25H30O17/c1-38-23(37)8-2-7-4-10(15(30)17(32)13(7)14(29)9(28)3-8)39-24-21(36)19(34)22(12(6-27)41-24)42-25-20(35)18(33)16(31)11(5-26)40-25/h2-4,11-12,16,18-22,24-27,30-36H,5-6H2,1H3,(H,28,29)/t11?,12-,16-,18+,19-,20-,21-,22-,24-,25-/m1/s1
InChIKeyPWGBTBZESYQWKF-KGERODJKSA-N
MW602.50 g/mol
LogP-3.89
Rot. Bonds7

About 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

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 (PubChem CID 143917022) has the molecular formula C25H30O17 and a molecular weight of 602.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID143917022
Molecular FormulaC25H30O17
Molecular Weight602.50 g/mol
Exact Mass602.15
IUPAC Namemethyl 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
SMILESCOC(=O)c1cc(O)c(=O)c2c(O)c(O)c(O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4OC(CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)cc2c1
InChIInChI=1S/C25H30O17/c1-38-23(37)8-2-7-4-10(15(30)17(32)13(7)14(29)9(28)3-8)39-24-21(36)19(34)22(12(6-27)41-24)42-25-20(35)18(33)16(31)11(5-26)40-25/h2-4,11-12,16,18-22,24-27,30-36H,5-6H2,1H3,(H,28,29)/t11?,12-,16-,18+,19-,20-,21-,22-,24-,25-/m1/s1
InChIKeyPWGBTBZESYQWKF-KGERODJKSA-N
XLogP-3.89
TPSA282.59 Ų
H-Bond Donors10
H-Bond Acceptors17
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500602.50
LogP ≤ 5-3.89
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
1-[3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 71593490
3-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxychromen-4-one
CID 74978506
ethyl 4-hydroxy-3,5-bis[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]benzoate
CID 69018697
7-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,6-dihydroxy-2-phenylchromen-4-one
CID 101234941
7-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,5-dihydroxy-4-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
CID 11968297
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 42631536
(2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90477358
(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-6-[(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]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10462067
decyl 3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 54751916

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1cc(O)c(=O)c2c(O)c(O)c(O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4OC(CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)cc2c1.
What is the InChIKey of 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?
The InChIKey is PWGBTBZESYQWKF-KGERODJKSA-N. The full InChI is InChI=1S/C25H30O17/c1-38-23(37)8-2-7-4-10(15(30)17(32)13(7)14(29)9(28)3-8)39-24-21(36)19(34)22(12(6-27)41-24)42-25-20(35)18(33)16(31)11(5-26)40-25/h2-4,11-12,16,18-22,24-27,30-36H,5-6H2,1H3,(H,28,29)/t11?,12-,16-,18+,19-,20-,21-,22-,24-,25-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 602.50 g/mol, XLogP of -3.89, 7 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143917022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).