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

C28H36O18 — CID 159598883

IUPACmethyl 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
SMILESCOC(=O)c1cc(O)c(=O)c2c(O)c(O)c(OCCCO[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)cc2c1
InChIInChI=1S/C28H36O18/c1-41-26(40)11-5-10-7-13(18(33)20(35)16(10)17(32)12(31)6-11)42-3-2-4-43-27-24(39)22(37)25(15(9-30)45-27)46-28-23(38)21(36)19(34)14(8-29)44-28/h5-7,14-15,19,21-25,27-30,33-39H,2-4,8-9H2,1H3,(H,31,32)/t14-,15-,19+,21+,22-,23-,24-,25-,27-,28+/m1/s1
InChIKeyMLEYIPHORGOXPU-KCETWWJISA-N
MW660.58 g/mol
LogP-3.49
Rot. Bonds11

About 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

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 (PubChem CID 159598883) has the molecular formula C28H36O18 and a molecular weight of 660.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID159598883
Molecular FormulaC28H36O18
Molecular Weight660.58 g/mol
Exact Mass660.19
IUPAC Namemethyl 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
SMILESCOC(=O)c1cc(O)c(=O)c2c(O)c(O)c(OCCCO[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)cc2c1
InChIInChI=1S/C28H36O18/c1-41-26(40)11-5-10-7-13(18(33)20(35)16(10)17(32)12(31)6-11)42-3-2-4-43-27-24(39)22(37)25(15(9-30)45-27)46-28-23(38)21(36)19(34)14(8-29)44-28/h5-7,14-15,19,21-25,27-30,33-39H,2-4,8-9H2,1H3,(H,31,32)/t14-,15-,19+,21+,22-,23-,24-,25-,27-,28+/m1/s1
InChIKeyMLEYIPHORGOXPU-KCETWWJISA-N
XLogP-3.49
TPSA291.82 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500660.58
LogP ≤ 5-3.49
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
6-(3,4,6-trihydroxy-8-methoxycarbonyl-5-oxobenzo[7]annulen-2-yl)oxyhexanoic acid
CID 152775823
(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-methoxyethoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102281442
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
(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
(2R,3R,4R,5S,6S)-2-[(2S,3S,4S,5R,6R)-6-decoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 95370473
(2R,3R,4S,5S,6R)-2-[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-undecoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70701336
(2S,4S,5S)-2-[(3S,4R,6R)-6-dodecoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(3S,4S,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol
CID 161172071
(3S,4S,5S)-2-[(3S,4S,5R,6S)-6-decoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 45253991
(2R,4S,5S)-2-[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 126731022
(2R,3R,4R,5S,6S)-2-[(2S,3S,4S,5S,6S)-6-dodecoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 97038235

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1cc(O)c(=O)c2c(O)c(O)c(OCCCO[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)cc2c1.
What is the InChIKey of 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?
The InChIKey is MLEYIPHORGOXPU-KCETWWJISA-N. The full InChI is InChI=1S/C28H36O18/c1-41-26(40)11-5-10-7-13(18(33)20(35)16(10)17(32)12(31)6-11)42-3-2-4-43-27-24(39)22(37)25(15(9-30)45-27)46-28-23(38)21(36)19(34)14(8-29)44-28/h5-7,14-15,19,21-25,27-30,33-39H,2-4,8-9H2,1H3,(H,31,32)/t14-,15-,19+,21+,22-,23-,24-,25-,27-,28+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 660.58 g/mol, XLogP of -3.49, 11 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159598883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).