[(2R,3S)-7-acetamido-2,3,6-triacetyloxyoctyl] acetate

C18H29NO9 — CID 5273677

IUPAC[(2R,3S)-7-acetamido-2,3,6-triacetyloxyoctyl] acetate
SMILESCC(=O)NC(C)C(CC[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)OC(C)=O
InChIInChI=1S/C18H29NO9/c1-10(19-11(2)20)16(26-13(4)22)7-8-17(27-14(5)23)18(28-15(6)24)9-25-12(3)21/h10,16-18H,7-9H2,1-6H3,(H,19,20)/t10?,16?,17-,18+/m0/s1
InChIKeyIESMLJLZPLSUIS-XGYGUGDJSA-N
MW403.43 g/mol
LogP0.65
Rot. Bonds11

About [(2R,3S)-7-acetamido-2,3,6-triacetyloxyoctyl] acetate

[(2R,3S)-7-acetamido-2,3,6-triacetyloxyoctyl] acetate (PubChem CID 5273677) has the molecular formula C18H29NO9 and a molecular weight of 403.43 g/mol. Its IUPAC name is [(2R,3S)-7-acetamido-2,3,6-triacetyloxyoctyl] acetate.

Molecular Properties

Compound Name[(2R,3S)-7-acetamido-2,3,6-triacetyloxyoctyl] acetate
PubChem CID5273677
Molecular FormulaC18H29NO9
Molecular Weight403.43 g/mol
Exact Mass403.18
IUPAC Name[(2R,3S)-7-acetamido-2,3,6-triacetyloxyoctyl] acetate
SMILESCC(=O)NC(C)C(CC[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)OC(C)=O
InChIInChI=1S/C18H29NO9/c1-10(19-11(2)20)16(26-13(4)22)7-8-17(27-14(5)23)18(28-15(6)24)9-25-12(3)21/h10,16-18H,7-9H2,1-6H3,(H,19,20)/t10?,16?,17-,18+/m0/s1
InChIKeyIESMLJLZPLSUIS-XGYGUGDJSA-N
XLogP0.65
TPSA134.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-7-acetamido-2,3,6-triacetyloxyoctyl] acetate?
The IUPAC name of [(2R,3S)-7-acetamido-2,3,6-triacetyloxyoctyl] acetate (CID 5273677) is [(2R,3S)-7-acetamido-2,3,6-triacetyloxyoctyl] acetate.
What is the SMILES notation for [(2R,3S)-7-acetamido-2,3,6-triacetyloxyoctyl] acetate?
The canonical SMILES for [(2R,3S)-7-acetamido-2,3,6-triacetyloxyoctyl] acetate is CC(=O)NC(C)C(CC[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)OC(C)=O.
What is the InChIKey of [(2R,3S)-7-acetamido-2,3,6-triacetyloxyoctyl] acetate?
The InChIKey is IESMLJLZPLSUIS-XGYGUGDJSA-N. The full InChI is InChI=1S/C18H29NO9/c1-10(19-11(2)20)16(26-13(4)22)7-8-17(27-14(5)23)18(28-15(6)24)9-25-12(3)21/h10,16-18H,7-9H2,1-6H3,(H,19,20)/t10?,16?,17-,18+/m0/s1.
What are the key properties of [(2R,3S)-7-acetamido-2,3,6-triacetyloxyoctyl] acetate?
[(2R,3S)-7-acetamido-2,3,6-triacetyloxyoctyl] acetate has a molecular weight of 403.43 g/mol, XLogP of 0.65, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-7-acetamido-2,3,6-triacetyloxyoctyl] acetate is sourced from PubChem (CID 5273677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).