methyl (2S,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-4,5-dimethoxy-2-(methoxymethyl)-6-[(2S,3R,4S,5S)-2,4,5,6-tetramethoxyhexan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trimethoxyoxane-2-carboxylate

C29H54O16 — CID 162913163

IUPACmethyl (2S,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-4,5-dimethoxy-2-(methoxymethyl)-6-[(2S,3R,4S,5S)-2,4,5,6-tetramethoxyhexan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trimethoxyoxane-2-carboxylate
SMILESCOC[C@H](OC)[C@H](OC)[C@H](O[C@@H]1O[C@H](COC)[C@@H](O[C@H]2O[C@H](C(=O)OC)[C@@H](OC)[C@H](OC)[C@H]2OC)[C@H](OC)[C@H]1OC)[C@H](C)OC
InChIInChI=1S/C29H54O16/c1-15(33-4)18(19(35-6)16(34-5)13-31-2)43-28-25(39-10)21(36-7)20(17(42-28)14-32-3)44-29-26(40-11)23(38-9)22(37-8)24(45-29)27(30)41-12/h15-26,28-29H,13-14H2,1-12H3/t15-,16-,17+,18+,19-,20+,21-,22-,23-,24-,25+,26+,28-,29-/m0/s1
InChIKeySLXLTKOKQOZOBP-PMHHWSAFSA-N
MW658.73 g/mol
LogP-0.19
Rot. Bonds20

About methyl (2S,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-4,5-dimethoxy-2-(methoxymethyl)-6-[(2S,3R,4S,5S)-2,4,5,6-tetramethoxyhexan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trimethoxyoxane-2-carboxylate

methyl (2S,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-4,5-dimethoxy-2-(methoxymethyl)-6-[(2S,3R,4S,5S)-2,4,5,6-tetramethoxyhexan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trimethoxyoxane-2-carboxylate (PubChem CID 162913163) has the molecular formula C29H54O16 and a molecular weight of 658.73 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-4,5-dimethoxy-2-(methoxymethyl)-6-[(2S,3R,4S,5S)-2,4,5,6-tetramethoxyhexan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trimethoxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-4,5-dimethoxy-2-(methoxymethyl)-6-[(2S,3R,4S,5S)-2,4,5,6-tetramethoxyhexan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trimethoxyoxane-2-carboxylate
PubChem CID162913163
Molecular FormulaC29H54O16
Molecular Weight658.73 g/mol
Exact Mass658.34
IUPAC Namemethyl (2S,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-4,5-dimethoxy-2-(methoxymethyl)-6-[(2S,3R,4S,5S)-2,4,5,6-tetramethoxyhexan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trimethoxyoxane-2-carboxylate
SMILESCOC[C@H](OC)[C@H](OC)[C@H](O[C@@H]1O[C@H](COC)[C@@H](O[C@H]2O[C@H](C(=O)OC)[C@@H](OC)[C@H](OC)[C@H]2OC)[C@H](OC)[C@H]1OC)[C@H](C)OC
InChIInChI=1S/C29H54O16/c1-15(33-4)18(19(35-6)16(34-5)13-31-2)43-28-25(39-10)21(36-7)20(17(42-28)14-32-3)44-29-26(40-11)23(38-9)22(37-8)24(45-29)27(30)41-12/h15-26,28-29H,13-14H2,1-12H3/t15-,16-,17+,18+,19-,20+,21-,22-,23-,24-,25+,26+,28-,29-/m0/s1
InChIKeySLXLTKOKQOZOBP-PMHHWSAFSA-N
XLogP-0.19
TPSA155.52 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.73
LogP ≤ 5-0.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze methyl (2S,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-4,5-dimethoxy-2-(methoxymethyl)-6-[(2S,3R,4S,5S)-2,4,5,6-tetramethoxyhexan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trimethoxyoxane-2-carboxylate with MolForge

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Launch Full Analysis

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-4,5-dimethoxy-2-(methoxymethyl)-6-[(2S,3R,4S,5S)-2,4,5,6-tetramethoxyhexan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trimethoxyoxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-4,5-dimethoxy-2-(methoxymethyl)-6-[(2S,3R,4S,5S)-2,4,5,6-tetramethoxyhexan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trimethoxyoxane-2-carboxylate (CID 162913163) is methyl (2S,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-4,5-dimethoxy-2-(methoxymethyl)-6-[(2S,3R,4S,5S)-2,4,5,6-tetramethoxyhexan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trimethoxyoxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-4,5-dimethoxy-2-(methoxymethyl)-6-[(2S,3R,4S,5S)-2,4,5,6-tetramethoxyhexan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trimethoxyoxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-4,5-dimethoxy-2-(methoxymethyl)-6-[(2S,3R,4S,5S)-2,4,5,6-tetramethoxyhexan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trimethoxyoxane-2-carboxylate is COC[C@H](OC)[C@H](OC)[C@H](O[C@@H]1O[C@H](COC)[C@@H](O[C@H]2O[C@H](C(=O)OC)[C@@H](OC)[C@H](OC)[C@H]2OC)[C@H](OC)[C@H]1OC)[C@H](C)OC.
What is the InChIKey of methyl (2S,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-4,5-dimethoxy-2-(methoxymethyl)-6-[(2S,3R,4S,5S)-2,4,5,6-tetramethoxyhexan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trimethoxyoxane-2-carboxylate?
The InChIKey is SLXLTKOKQOZOBP-PMHHWSAFSA-N. The full InChI is InChI=1S/C29H54O16/c1-15(33-4)18(19(35-6)16(34-5)13-31-2)43-28-25(39-10)21(36-7)20(17(42-28)14-32-3)44-29-26(40-11)23(38-9)22(37-8)24(45-29)27(30)41-12/h15-26,28-29H,13-14H2,1-12H3/t15-,16-,17+,18+,19-,20+,21-,22-,23-,24-,25+,26+,28-,29-/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-4,5-dimethoxy-2-(methoxymethyl)-6-[(2S,3R,4S,5S)-2,4,5,6-tetramethoxyhexan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trimethoxyoxane-2-carboxylate?
methyl (2S,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-4,5-dimethoxy-2-(methoxymethyl)-6-[(2S,3R,4S,5S)-2,4,5,6-tetramethoxyhexan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trimethoxyoxane-2-carboxylate has a molecular weight of 658.73 g/mol, XLogP of -0.19, 20 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-4,5-dimethoxy-2-(methoxymethyl)-6-[(2S,3R,4S,5S)-2,4,5,6-tetramethoxyhexan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trimethoxyoxane-2-carboxylate is sourced from PubChem (CID 162913163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).