dimethyl (1S,2S,4S,5S)-4-(2-aminoethoxy)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2-dicarboxylate

C18H31NO11 — CID 171358115

IUPACdimethyl (1S,2S,4S,5S)-4-(2-aminoethoxy)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@H](OCCN)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C[C@@H]1C(=O)OC
InChIInChI=1S/C18H31NO11/c1-26-16(24)8-5-10(28-4-3-19)11(6-9(8)17(25)27-2)29-18-15(23)14(22)13(21)12(7-20)30-18/h8-15,18,20-23H,3-7,19H2,1-2H3/t8-,9-,10-,11-,12+,13+,14-,15-,18-/m0/s1
InChIKeyKSUVSURJFDVHIZ-JRFCXQANSA-N
MW437.44 g/mol
LogP-3.11
Rot. Bonds8

About dimethyl (1S,2S,4S,5S)-4-(2-aminoethoxy)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2-dicarboxylate

dimethyl (1S,2S,4S,5S)-4-(2-aminoethoxy)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2-dicarboxylate (PubChem CID 171358115) has the molecular formula C18H31NO11 and a molecular weight of 437.44 g/mol. Its IUPAC name is dimethyl (1S,2S,4S,5S)-4-(2-aminoethoxy)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2S,4S,5S)-4-(2-aminoethoxy)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2-dicarboxylate
PubChem CID171358115
Molecular FormulaC18H31NO11
Molecular Weight437.44 g/mol
Exact Mass437.19
IUPAC Namedimethyl (1S,2S,4S,5S)-4-(2-aminoethoxy)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@H](OCCN)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C[C@@H]1C(=O)OC
InChIInChI=1S/C18H31NO11/c1-26-16(24)8-5-10(28-4-3-19)11(6-9(8)17(25)27-2)29-18-15(23)14(22)13(21)12(7-20)30-18/h8-15,18,20-23H,3-7,19H2,1-2H3/t8-,9-,10-,11-,12+,13+,14-,15-,18-/m0/s1
InChIKeyKSUVSURJFDVHIZ-JRFCXQANSA-N
XLogP-3.11
TPSA187.23 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.44
LogP ≤ 5-3.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze dimethyl (1S,2S,4S,5S)-4-(2-aminoethoxy)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 6-[6-[2-[6-(2-aminoethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-methoxycarbonyloxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
CID 122579252
(2S,3R,4S,5R,6R)-2-(2-aminoethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 69399577
(2R,5S)-2-(2-aminoethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70977781
(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6S)-6-(2-aminoethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118981773
methyl (2S,3S,4S,5R)-3,4,6-trihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
CID 91858395
(2R,3S,6R)-2-(hydroxymethyl)-6-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 118137522
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 162947044
(3R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 71034150
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 51579139
(2S,4R,5R)-2-[(2S,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118428901
(2R,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 70386984
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 18652485

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2S,4S,5S)-4-(2-aminoethoxy)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2-dicarboxylate?
The IUPAC name of dimethyl (1S,2S,4S,5S)-4-(2-aminoethoxy)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2-dicarboxylate (CID 171358115) is dimethyl (1S,2S,4S,5S)-4-(2-aminoethoxy)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2S,4S,5S)-4-(2-aminoethoxy)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2-dicarboxylate?
The canonical SMILES for dimethyl (1S,2S,4S,5S)-4-(2-aminoethoxy)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2-dicarboxylate is COC(=O)[C@H]1C[C@H](OCCN)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C[C@@H]1C(=O)OC.
What is the InChIKey of dimethyl (1S,2S,4S,5S)-4-(2-aminoethoxy)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2-dicarboxylate?
The InChIKey is KSUVSURJFDVHIZ-JRFCXQANSA-N. The full InChI is InChI=1S/C18H31NO11/c1-26-16(24)8-5-10(28-4-3-19)11(6-9(8)17(25)27-2)29-18-15(23)14(22)13(21)12(7-20)30-18/h8-15,18,20-23H,3-7,19H2,1-2H3/t8-,9-,10-,11-,12+,13+,14-,15-,18-/m0/s1.
What are the key properties of dimethyl (1S,2S,4S,5S)-4-(2-aminoethoxy)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2-dicarboxylate?
dimethyl (1S,2S,4S,5S)-4-(2-aminoethoxy)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2-dicarboxylate has a molecular weight of 437.44 g/mol, XLogP of -3.11, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2S,4S,5S)-4-(2-aminoethoxy)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 171358115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).