methyl (4S,5R,6R)-5-[acetyl(methyl)amino]-2,4-dimethoxy-6-[(1S,2R)-1,2,3-trimethoxypropyl]oxane-2-carboxylate

C18H33NO9 — CID 10501555

IUPACmethyl (4S,5R,6R)-5-[acetyl(methyl)amino]-2,4-dimethoxy-6-[(1S,2R)-1,2,3-trimethoxypropyl]oxane-2-carboxylate
SMILESCOC[C@@H](OC)[C@@H](OC)[C@@H]1OC(OC)(C(=O)OC)C[C@H](OC)[C@H]1N(C)C(C)=O
InChIInChI=1S/C18H33NO9/c1-11(20)19(2)14-12(23-4)9-18(27-8,17(21)26-7)28-16(14)15(25-6)13(24-5)10-22-3/h12-16H,9-10H2,1-8H3/t12-,13+,14+,15+,16+,18?/m0/s1
InChIKeyMZOHQTJZVTXPHS-NRHWOBRCSA-N
MW407.46 g/mol
LogP-0.17
Rot. Bonds10

About methyl (4S,5R,6R)-5-[acetyl(methyl)amino]-2,4-dimethoxy-6-[(1S,2R)-1,2,3-trimethoxypropyl]oxane-2-carboxylate

methyl (4S,5R,6R)-5-[acetyl(methyl)amino]-2,4-dimethoxy-6-[(1S,2R)-1,2,3-trimethoxypropyl]oxane-2-carboxylate (PubChem CID 10501555) has the molecular formula C18H33NO9 and a molecular weight of 407.46 g/mol. Its IUPAC name is methyl (4S,5R,6R)-5-[acetyl(methyl)amino]-2,4-dimethoxy-6-[(1S,2R)-1,2,3-trimethoxypropyl]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5R,6R)-5-[acetyl(methyl)amino]-2,4-dimethoxy-6-[(1S,2R)-1,2,3-trimethoxypropyl]oxane-2-carboxylate
PubChem CID10501555
Molecular FormulaC18H33NO9
Molecular Weight407.46 g/mol
Exact Mass407.22
IUPAC Namemethyl (4S,5R,6R)-5-[acetyl(methyl)amino]-2,4-dimethoxy-6-[(1S,2R)-1,2,3-trimethoxypropyl]oxane-2-carboxylate
SMILESCOC[C@@H](OC)[C@@H](OC)[C@@H]1OC(OC)(C(=O)OC)C[C@H](OC)[C@H]1N(C)C(C)=O
InChIInChI=1S/C18H33NO9/c1-11(20)19(2)14-12(23-4)9-18(27-8,17(21)26-7)28-16(14)15(25-6)13(24-5)10-22-3/h12-16H,9-10H2,1-8H3/t12-,13+,14+,15+,16+,18?/m0/s1
InChIKeyMZOHQTJZVTXPHS-NRHWOBRCSA-N
XLogP-0.17
TPSA101.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 5-0.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl (4S,5R,6R)-5-[acetyl(methyl)amino]-2,4-dimethoxy-6-[(1S,2R)-1,2,3-trimethoxypropyl]oxane-2-carboxylate?
The IUPAC name of methyl (4S,5R,6R)-5-[acetyl(methyl)amino]-2,4-dimethoxy-6-[(1S,2R)-1,2,3-trimethoxypropyl]oxane-2-carboxylate (CID 10501555) is methyl (4S,5R,6R)-5-[acetyl(methyl)amino]-2,4-dimethoxy-6-[(1S,2R)-1,2,3-trimethoxypropyl]oxane-2-carboxylate.
What is the SMILES notation for methyl (4S,5R,6R)-5-[acetyl(methyl)amino]-2,4-dimethoxy-6-[(1S,2R)-1,2,3-trimethoxypropyl]oxane-2-carboxylate?
The canonical SMILES for methyl (4S,5R,6R)-5-[acetyl(methyl)amino]-2,4-dimethoxy-6-[(1S,2R)-1,2,3-trimethoxypropyl]oxane-2-carboxylate is COC[C@@H](OC)[C@@H](OC)[C@@H]1OC(OC)(C(=O)OC)C[C@H](OC)[C@H]1N(C)C(C)=O.
What is the InChIKey of methyl (4S,5R,6R)-5-[acetyl(methyl)amino]-2,4-dimethoxy-6-[(1S,2R)-1,2,3-trimethoxypropyl]oxane-2-carboxylate?
The InChIKey is MZOHQTJZVTXPHS-NRHWOBRCSA-N. The full InChI is InChI=1S/C18H33NO9/c1-11(20)19(2)14-12(23-4)9-18(27-8,17(21)26-7)28-16(14)15(25-6)13(24-5)10-22-3/h12-16H,9-10H2,1-8H3/t12-,13+,14+,15+,16+,18?/m0/s1.
What are the key properties of methyl (4S,5R,6R)-5-[acetyl(methyl)amino]-2,4-dimethoxy-6-[(1S,2R)-1,2,3-trimethoxypropyl]oxane-2-carboxylate?
methyl (4S,5R,6R)-5-[acetyl(methyl)amino]-2,4-dimethoxy-6-[(1S,2R)-1,2,3-trimethoxypropyl]oxane-2-carboxylate has a molecular weight of 407.46 g/mol, XLogP of -0.17, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5R,6R)-5-[acetyl(methyl)amino]-2,4-dimethoxy-6-[(1S,2R)-1,2,3-trimethoxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 10501555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).