methyl (2S,4R,5S,6R)-5-acetamido-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4-hydroxy-2-methoxy-4-methyloxane-2-carboxylate

C17H29NO9 — CID 23240047

IUPACmethyl (2S,4R,5S,6R)-5-acetamido-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4-hydroxy-2-methoxy-4-methyloxane-2-carboxylate
SMILESCOC(=O)[C@]1(OC)C[C@@](C)(O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H]2COC(C)(C)O2)O1
InChIInChI=1S/C17H29NO9/c1-9(19)18-13-12(11(20)10-7-25-15(2,3)26-10)27-17(24-6,14(21)23-5)8-16(13,4)22/h10-13,20,22H,7-8H2,1-6H3,(H,18,19)/t10-,11-,12+,13+,16-,17+/m1/s1
InChIKeyLXEZDPPJTDUEND-TYFWRFQUSA-N
MW391.42 g/mol
LogP-0.94
Rot. Bonds5

About methyl (2S,4R,5S,6R)-5-acetamido-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4-hydroxy-2-methoxy-4-methyloxane-2-carboxylate

methyl (2S,4R,5S,6R)-5-acetamido-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4-hydroxy-2-methoxy-4-methyloxane-2-carboxylate (PubChem CID 23240047) has the molecular formula C17H29NO9 and a molecular weight of 391.42 g/mol. Its IUPAC name is methyl (2S,4R,5S,6R)-5-acetamido-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4-hydroxy-2-methoxy-4-methyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R,5S,6R)-5-acetamido-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4-hydroxy-2-methoxy-4-methyloxane-2-carboxylate
PubChem CID23240047
Molecular FormulaC17H29NO9
Molecular Weight391.42 g/mol
Exact Mass391.18
IUPAC Namemethyl (2S,4R,5S,6R)-5-acetamido-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4-hydroxy-2-methoxy-4-methyloxane-2-carboxylate
SMILESCOC(=O)[C@]1(OC)C[C@@](C)(O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H]2COC(C)(C)O2)O1
InChIInChI=1S/C17H29NO9/c1-9(19)18-13-12(11(20)10-7-25-15(2,3)26-10)27-17(24-6,14(21)23-5)8-16(13,4)22/h10-13,20,22H,7-8H2,1-6H3,(H,18,19)/t10-,11-,12+,13+,16-,17+/m1/s1
InChIKeyLXEZDPPJTDUEND-TYFWRFQUSA-N
XLogP-0.94
TPSA132.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 5-0.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl (2S,4R,5S,6R)-5-acetamido-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4-hydroxy-2-methoxy-4-methyloxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R,5S,6R)-5-acetamido-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4-hydroxy-2-methoxy-4-methyloxane-2-carboxylate?
The IUPAC name of methyl (2S,4R,5S,6R)-5-acetamido-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4-hydroxy-2-methoxy-4-methyloxane-2-carboxylate (CID 23240047) is methyl (2S,4R,5S,6R)-5-acetamido-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4-hydroxy-2-methoxy-4-methyloxane-2-carboxylate.
What is the SMILES notation for methyl (2S,4R,5S,6R)-5-acetamido-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4-hydroxy-2-methoxy-4-methyloxane-2-carboxylate?
The canonical SMILES for methyl (2S,4R,5S,6R)-5-acetamido-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4-hydroxy-2-methoxy-4-methyloxane-2-carboxylate is COC(=O)[C@]1(OC)C[C@@](C)(O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H]2COC(C)(C)O2)O1.
What is the InChIKey of methyl (2S,4R,5S,6R)-5-acetamido-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4-hydroxy-2-methoxy-4-methyloxane-2-carboxylate?
The InChIKey is LXEZDPPJTDUEND-TYFWRFQUSA-N. The full InChI is InChI=1S/C17H29NO9/c1-9(19)18-13-12(11(20)10-7-25-15(2,3)26-10)27-17(24-6,14(21)23-5)8-16(13,4)22/h10-13,20,22H,7-8H2,1-6H3,(H,18,19)/t10-,11-,12+,13+,16-,17+/m1/s1.
What are the key properties of methyl (2S,4R,5S,6R)-5-acetamido-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4-hydroxy-2-methoxy-4-methyloxane-2-carboxylate?
methyl (2S,4R,5S,6R)-5-acetamido-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4-hydroxy-2-methoxy-4-methyloxane-2-carboxylate has a molecular weight of 391.42 g/mol, XLogP of -0.94, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R,5S,6R)-5-acetamido-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4-hydroxy-2-methoxy-4-methyloxane-2-carboxylate is sourced from PubChem (CID 23240047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).