methyl (2S,4aR,6S,7R,8R,8aR)-6-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-7-hydroxy-8-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylate

C18H30O13 — CID 10026971

IUPACmethyl (2S,4aR,6S,7R,8R,8aR)-6-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-7-hydroxy-8-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylate
SMILESCOC(=O)[C@@]1(C)OC[C@H]2O[C@@H](O[C@@H]3[C@@H](O)[C@H](OC)O[C@H](CO)[C@H]3O)[C@H](O)[C@@H](OC)[C@@H]2O1
InChIInChI=1S/C18H30O13/c1-18(17(23)26-4)27-6-8-12(31-18)14(24-2)11(22)16(29-8)30-13-9(20)7(5-19)28-15(25-3)10(13)21/h7-16,19-22H,5-6H2,1-4H3/t7-,8-,9-,10-,11-,12-,13+,14-,15-,16+,18+/m1/s1
InChIKeyUMRJLGGZFIOICD-XTGNHZGFSA-N
MW454.43 g/mol
LogP-3.14
Rot. Bonds6

About methyl (2S,4aR,6S,7R,8R,8aR)-6-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-7-hydroxy-8-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylate

methyl (2S,4aR,6S,7R,8R,8aR)-6-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-7-hydroxy-8-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylate (PubChem CID 10026971) has the molecular formula C18H30O13 and a molecular weight of 454.43 g/mol. Its IUPAC name is methyl (2S,4aR,6S,7R,8R,8aR)-6-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-7-hydroxy-8-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4aR,6S,7R,8R,8aR)-6-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-7-hydroxy-8-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylate
PubChem CID10026971
Molecular FormulaC18H30O13
Molecular Weight454.43 g/mol
Exact Mass454.17
IUPAC Namemethyl (2S,4aR,6S,7R,8R,8aR)-6-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-7-hydroxy-8-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylate
SMILESCOC(=O)[C@@]1(C)OC[C@H]2O[C@@H](O[C@@H]3[C@@H](O)[C@H](OC)O[C@H](CO)[C@H]3O)[C@H](O)[C@@H](OC)[C@@H]2O1
InChIInChI=1S/C18H30O13/c1-18(17(23)26-4)27-6-8-12(31-18)14(24-2)11(22)16(29-8)30-13-9(20)7(5-19)28-15(25-3)10(13)21/h7-16,19-22H,5-6H2,1-4H3/t7-,8-,9-,10-,11-,12-,13+,14-,15-,16+,18+/m1/s1
InChIKeyUMRJLGGZFIOICD-XTGNHZGFSA-N
XLogP-3.14
TPSA171.83 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.43
LogP ≤ 5-3.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze methyl (2S,4aR,6S,7R,8R,8aR)-6-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-7-hydroxy-8-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,4aR,6S,7R,8R,8aR)-6-[[(2S,4aR,6S,7R,8R,8aR)-2-carboxy-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-3-yl]oxy-7-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-hydroxy-8-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid
CID 10011189
(6R,8S,8aR)-6-[(3S,4R,6S)-2-(hydroxymethyl)-6-methoxy-4-methyl-5-(methylamino)oxan-3-yl]oxy-8-methoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 159990376
(4aR,6S,7R,8R,8aR)-6-[[(4aR,6S,7R,8R,8aR)-2-carboxy-6-[(2R,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-7-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid
CID 91846770
(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134402876
(2S,3S,5S)-2-[(3S,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)-4-methoxyoxane-3,5-diol
CID 90346392
(2R,4aR,6S,7R,8R,8aR)-6-[[(2R,4aR,6S,7R,8R,8aR)-2-carboxy-6-[(2R,3S,4R,5R,6S)-6-[(2R,3R,4S,5R,6R)-2-[[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6S)-6-carboxy-5-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-7-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid
CID 171122638
CID 140651052
CID 140651052
(4aR,6S,7R,8R,8aS)-6-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6S)-6-[(2R,3R,4R,5R,6S)-2-(acetyloxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid
CID 91846220
N-[(2R,4R,5S)-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide
CID 70842014
N-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 162987939
N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 10973730
(4R,5R,6R)-4-[(2R,3S,4R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-2-(hydroxymethyl)-6-methyloxane-3,5-diol
CID 174061562

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4aR,6S,7R,8R,8aR)-6-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-7-hydroxy-8-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylate?
The IUPAC name of methyl (2S,4aR,6S,7R,8R,8aR)-6-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-7-hydroxy-8-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylate (CID 10026971) is methyl (2S,4aR,6S,7R,8R,8aR)-6-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-7-hydroxy-8-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylate.
What is the SMILES notation for methyl (2S,4aR,6S,7R,8R,8aR)-6-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-7-hydroxy-8-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylate?
The canonical SMILES for methyl (2S,4aR,6S,7R,8R,8aR)-6-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-7-hydroxy-8-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylate is COC(=O)[C@@]1(C)OC[C@H]2O[C@@H](O[C@@H]3[C@@H](O)[C@H](OC)O[C@H](CO)[C@H]3O)[C@H](O)[C@@H](OC)[C@@H]2O1.
What is the InChIKey of methyl (2S,4aR,6S,7R,8R,8aR)-6-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-7-hydroxy-8-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylate?
The InChIKey is UMRJLGGZFIOICD-XTGNHZGFSA-N. The full InChI is InChI=1S/C18H30O13/c1-18(17(23)26-4)27-6-8-12(31-18)14(24-2)11(22)16(29-8)30-13-9(20)7(5-19)28-15(25-3)10(13)21/h7-16,19-22H,5-6H2,1-4H3/t7-,8-,9-,10-,11-,12-,13+,14-,15-,16+,18+/m1/s1.
What are the key properties of methyl (2S,4aR,6S,7R,8R,8aR)-6-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-7-hydroxy-8-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylate?
methyl (2S,4aR,6S,7R,8R,8aR)-6-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-7-hydroxy-8-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylate has a molecular weight of 454.43 g/mol, XLogP of -3.14, 6 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4aR,6S,7R,8R,8aR)-6-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-7-hydroxy-8-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylate is sourced from PubChem (CID 10026971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).