methyl (2S,3S,4R,5R,6R)-6-[(2S,3R,4S,5R)-4,5-dihydroxy-2-[(3R,4R,5R,6R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate

C18H30O15 — CID 91850463

IUPACmethyl (2S,3S,4R,5R,6R)-6-[(2S,3R,4S,5R)-4,5-dihydroxy-2-[(3R,4R,5R,6R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]3CO[C@@H](O)[C@H](O)[C@H]3O)OC[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1OC
InChIInChI=1S/C18H30O15/c1-27-12-9(22)11(24)17(33-14(12)16(26)28-2)32-13-7(20)5(19)3-30-18(13)31-6-4-29-15(25)10(23)8(6)21/h5-15,17-25H,3-4H2,1-2H3/t5-,6-,7+,8+,9-,10-,11-,12+,13-,14+,15-,17-,18+/m1/s1
InChIKeyFNQBJIVCNWBSGA-NEKDCMOZSA-N
MW486.42 g/mol
LogP-5.46
Rot. Bonds6

About methyl (2S,3S,4R,5R,6R)-6-[(2S,3R,4S,5R)-4,5-dihydroxy-2-[(3R,4R,5R,6R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate

methyl (2S,3S,4R,5R,6R)-6-[(2S,3R,4S,5R)-4,5-dihydroxy-2-[(3R,4R,5R,6R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate (PubChem CID 91850463) has the molecular formula C18H30O15 and a molecular weight of 486.42 g/mol. Its IUPAC name is methyl (2S,3S,4R,5R,6R)-6-[(2S,3R,4S,5R)-4,5-dihydroxy-2-[(3R,4R,5R,6R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4R,5R,6R)-6-[(2S,3R,4S,5R)-4,5-dihydroxy-2-[(3R,4R,5R,6R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate
PubChem CID91850463
Molecular FormulaC18H30O15
Molecular Weight486.42 g/mol
Exact Mass486.16
IUPAC Namemethyl (2S,3S,4R,5R,6R)-6-[(2S,3R,4S,5R)-4,5-dihydroxy-2-[(3R,4R,5R,6R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]3CO[C@@H](O)[C@H](O)[C@H]3O)OC[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1OC
InChIInChI=1S/C18H30O15/c1-27-12-9(22)11(24)17(33-14(12)16(26)28-2)32-13-7(20)5(19)3-30-18(13)31-6-4-29-15(25)10(23)8(6)21/h5-15,17-25H,3-4H2,1-2H3/t5-,6-,7+,8+,9-,10-,11-,12+,13-,14+,15-,17-,18+/m1/s1
InChIKeyFNQBJIVCNWBSGA-NEKDCMOZSA-N
XLogP-5.46
TPSA223.29 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500486.42
LogP ≤ 5-5.46
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Analyze methyl (2S,3S,4R,5R,6R)-6-[(2S,3R,4S,5R)-4,5-dihydroxy-2-[(3R,4R,5R,6R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(2S,3S,4R,5R,6S)-6-[(2S,3R,4S,5R)-2-[(3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-6-carboxy-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-6-[(3R,4R,5R,6S)-4,5-dihydroxy-6-[(3R,4R,5R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid
CID 91849562
(2S,3S,4R,5R,6S)-6-[(2S,3R,4S,5R)-2-[(3R,4S,5R)-5-[(2S,3R,4R,5S,6S)-6-carboxy-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,6-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid
CID 91856543
(2S,3R,4S,5R)-2-[(3R,4S,5R,6S)-4-hydroxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-6-[(3R,4R,5R,6R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxyoxane-3,4,5-triol
CID 171933352
methyl 6-(4,5-dihydroxy-6-methoxy-2-methoxycarbonyloxan-3-yl)oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate
CID 59546641
(2S,3R,4R,5R)-5-[(2R,3R,4S,5R)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxyoxane-2,3,4-triol
CID 156618485
(3R,4R,5R)-5-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxyoxane-2,3,4-triol
CID 102024655
(2R,4R,5R)-5-[(2S,4S,5R)-3-[(2S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxyoxane-2,3,4-triol
CID 177095240
(2S,3R,4S,5R)-2-[(3R,4R,5R,6S)-6-[(3R,4R,5R,6S)-6-[(3R,4R,5R,6S)-4,5-dihydroxy-6-[(3R,4R,5R,6R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxyoxane-3,4,5-triol
CID 5289597
(2S,4S,5R)-2-[(3R,4R,6S)-6-[(3R,4R,6R)-6-[(3R,4R,6R)-6-[(3R,4R,6R)-6-[(3R,4R,6R)-6-[(3R,4R,6R)-6-[(3R,4R,6R)-4,5-dihydroxy-6-[(3R,4R,6R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxyoxane-3,4,5-triol
CID 177095235
(2R,3R,4S,5R)-2-[(3R,4S,5S,6R)-4,5-dihydroxy-6-[(3R,4R,5R,6R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxyoxane-3,4,5-triol
CID 125121442
(2R,4R,5R)-5-[(2S,4R,5R)-5-[(2R,4R,5R)-5-[(2R,4R,5R)-5-[(2R,4R,5R)-5-[(2R,4R,5R)-5-[(2R,4R,5R)-5-[(2R,4R,5R)-5-[(2R,4R,5R)-5-[(2S,4S,5R)-3-[(2S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxyoxane-2,3,4-triol
CID 177095263
(2R,4R,5R)-5-[(2S,4R,5R)-5-[(2R,4R,5R)-5-[(2R,4R,5R)-5-[(2R,4R,5R)-5-[(2R,4R,5R)-5-[(2R,4R,5R)-5-[(2R,4R,5R)-5-[(2R,4R,5R)-5-[(2R,4R,5R)-5-[(2R,4R,5R)-5-[(2R,4R,5R)-5-[(2S,4S,5R)-3-[(2S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxyoxane-2,3,4-triol
CID 177095214

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4R,5R,6R)-6-[(2S,3R,4S,5R)-4,5-dihydroxy-2-[(3R,4R,5R,6R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4R,5R,6R)-6-[(2S,3R,4S,5R)-4,5-dihydroxy-2-[(3R,4R,5R,6R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate (CID 91850463) is methyl (2S,3S,4R,5R,6R)-6-[(2S,3R,4S,5R)-4,5-dihydroxy-2-[(3R,4R,5R,6R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4R,5R,6R)-6-[(2S,3R,4S,5R)-4,5-dihydroxy-2-[(3R,4R,5R,6R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4R,5R,6R)-6-[(2S,3R,4S,5R)-4,5-dihydroxy-2-[(3R,4R,5R,6R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]3CO[C@@H](O)[C@H](O)[C@H]3O)OC[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1OC.
What is the InChIKey of methyl (2S,3S,4R,5R,6R)-6-[(2S,3R,4S,5R)-4,5-dihydroxy-2-[(3R,4R,5R,6R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate?
The InChIKey is FNQBJIVCNWBSGA-NEKDCMOZSA-N. The full InChI is InChI=1S/C18H30O15/c1-27-12-9(22)11(24)17(33-14(12)16(26)28-2)32-13-7(20)5(19)3-30-18(13)31-6-4-29-15(25)10(23)8(6)21/h5-15,17-25H,3-4H2,1-2H3/t5-,6-,7+,8+,9-,10-,11-,12+,13-,14+,15-,17-,18+/m1/s1.
What are the key properties of methyl (2S,3S,4R,5R,6R)-6-[(2S,3R,4S,5R)-4,5-dihydroxy-2-[(3R,4R,5R,6R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate?
methyl (2S,3S,4R,5R,6R)-6-[(2S,3R,4S,5R)-4,5-dihydroxy-2-[(3R,4R,5R,6R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate has a molecular weight of 486.42 g/mol, XLogP of -5.46, 6 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4R,5R,6R)-6-[(2S,3R,4S,5R)-4,5-dihydroxy-2-[(3R,4R,5R,6R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate is sourced from PubChem (CID 91850463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).