methyl (2S,3S,4S,5R,6S)-4,5-dimethoxy-6-[(2R,3R,4S,5S)-1,2,4,5,6-pentamethoxyhexan-3-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxane-2-carboxylate

C30H56O17 — CID 162892440

IUPACmethyl (2S,3S,4S,5R,6S)-4,5-dimethoxy-6-[(2R,3R,4S,5S)-1,2,4,5,6-pentamethoxyhexan-3-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
SMILESCOC[C@H](OC)[C@H](OC)[C@H](O[C@H]1O[C@H](C(=O)OC)[C@@H](O[C@@H]2O[C@H](COC)[C@@H](OC)[C@H](OC)[C@H]2OC)[C@H](OC)[C@H]1OC)[C@@H](COC)OC
InChIInChI=1S/C30H56O17/c1-32-13-16(35-4)19(37-6)21(17(36-5)14-33-2)45-30-27(42-11)23(40-9)24(25(47-30)28(31)43-12)46-29-26(41-10)22(39-8)20(38-7)18(44-29)15-34-3/h16-27,29-30H,13-15H2,1-12H3/t16-,17+,18+,19-,20+,21+,22-,23-,24-,25-,26+,27+,29-,30-/m0/s1
InChIKeyMAXFIJPNDKVFGB-SGQCBPMKSA-N
MW688.76 g/mol
LogP-0.56
Rot. Bonds22

About methyl (2S,3S,4S,5R,6S)-4,5-dimethoxy-6-[(2R,3R,4S,5S)-1,2,4,5,6-pentamethoxyhexan-3-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxane-2-carboxylate

methyl (2S,3S,4S,5R,6S)-4,5-dimethoxy-6-[(2R,3R,4S,5S)-1,2,4,5,6-pentamethoxyhexan-3-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxane-2-carboxylate (PubChem CID 162892440) has the molecular formula C30H56O17 and a molecular weight of 688.76 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-4,5-dimethoxy-6-[(2R,3R,4S,5S)-1,2,4,5,6-pentamethoxyhexan-3-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6S)-4,5-dimethoxy-6-[(2R,3R,4S,5S)-1,2,4,5,6-pentamethoxyhexan-3-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
PubChem CID162892440
Molecular FormulaC30H56O17
Molecular Weight688.76 g/mol
Exact Mass688.35
IUPAC Namemethyl (2S,3S,4S,5R,6S)-4,5-dimethoxy-6-[(2R,3R,4S,5S)-1,2,4,5,6-pentamethoxyhexan-3-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
SMILESCOC[C@H](OC)[C@H](OC)[C@H](O[C@H]1O[C@H](C(=O)OC)[C@@H](O[C@@H]2O[C@H](COC)[C@@H](OC)[C@H](OC)[C@H]2OC)[C@H](OC)[C@H]1OC)[C@@H](COC)OC
InChIInChI=1S/C30H56O17/c1-32-13-16(35-4)19(37-6)21(17(36-5)14-33-2)45-30-27(42-11)23(40-9)24(25(47-30)28(31)43-12)46-29-26(41-10)22(39-8)20(38-7)18(44-29)15-34-3/h16-27,29-30H,13-15H2,1-12H3/t16-,17+,18+,19-,20+,21+,22-,23-,24-,25-,26+,27+,29-,30-/m0/s1
InChIKeyMAXFIJPNDKVFGB-SGQCBPMKSA-N
XLogP-0.56
TPSA164.75 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.76
LogP ≤ 5-0.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Analyze methyl (2S,3S,4S,5R,6S)-4,5-dimethoxy-6-[(2R,3R,4S,5S)-1,2,4,5,6-pentamethoxyhexan-3-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-4,5-dimethoxy-6-[(2R,3R,4S,5S)-1,2,4,5,6-pentamethoxyhexan-3-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6S)-4,5-dimethoxy-6-[(2R,3R,4S,5S)-1,2,4,5,6-pentamethoxyhexan-3-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxane-2-carboxylate (CID 162892440) is methyl (2S,3S,4S,5R,6S)-4,5-dimethoxy-6-[(2R,3R,4S,5S)-1,2,4,5,6-pentamethoxyhexan-3-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-4,5-dimethoxy-6-[(2R,3R,4S,5S)-1,2,4,5,6-pentamethoxyhexan-3-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6S)-4,5-dimethoxy-6-[(2R,3R,4S,5S)-1,2,4,5,6-pentamethoxyhexan-3-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxane-2-carboxylate is COC[C@H](OC)[C@H](OC)[C@H](O[C@H]1O[C@H](C(=O)OC)[C@@H](O[C@@H]2O[C@H](COC)[C@@H](OC)[C@H](OC)[C@H]2OC)[C@H](OC)[C@H]1OC)[C@@H](COC)OC.
What is the InChIKey of methyl (2S,3S,4S,5R,6S)-4,5-dimethoxy-6-[(2R,3R,4S,5S)-1,2,4,5,6-pentamethoxyhexan-3-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxane-2-carboxylate?
The InChIKey is MAXFIJPNDKVFGB-SGQCBPMKSA-N. The full InChI is InChI=1S/C30H56O17/c1-32-13-16(35-4)19(37-6)21(17(36-5)14-33-2)45-30-27(42-11)23(40-9)24(25(47-30)28(31)43-12)46-29-26(41-10)22(39-8)20(38-7)18(44-29)15-34-3/h16-27,29-30H,13-15H2,1-12H3/t16-,17+,18+,19-,20+,21+,22-,23-,24-,25-,26+,27+,29-,30-/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R,6S)-4,5-dimethoxy-6-[(2R,3R,4S,5S)-1,2,4,5,6-pentamethoxyhexan-3-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxane-2-carboxylate?
methyl (2S,3S,4S,5R,6S)-4,5-dimethoxy-6-[(2R,3R,4S,5S)-1,2,4,5,6-pentamethoxyhexan-3-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxane-2-carboxylate has a molecular weight of 688.76 g/mol, XLogP of -0.56, 22 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6S)-4,5-dimethoxy-6-[(2R,3R,4S,5S)-1,2,4,5,6-pentamethoxyhexan-3-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxane-2-carboxylate is sourced from PubChem (CID 162892440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).