[(2R,3S,5S)-2-acetyloxy-5,6-dihydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-3-yl] acetate

C15H25NO9 — CID 54473211

IUPAC[(2R,3S,5S)-2-acetyloxy-5,6-dihydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-3-yl] acetate
SMILESCC(=O)O[C@@H](C[C@H](O)CO)[C@@H](OC(C)=O)C(=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO9/c1-8(18)23-11(6-10(20)7-17)12(24-9(2)19)13(21)16-14(22)25-15(3,4)5/h10-12,17,20H,6-7H2,1-5H3,(H,16,21,22)/t10-,11-,12+/m0/s1
InChIKeyXJSQPFDNCTUFEX-SDDRHHMPSA-N
MW363.36 g/mol
LogP-0.36
Rot. Bonds7

About [(2R,3S,5S)-2-acetyloxy-5,6-dihydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-3-yl] acetate

[(2R,3S,5S)-2-acetyloxy-5,6-dihydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-3-yl] acetate (PubChem CID 54473211) has the molecular formula C15H25NO9 and a molecular weight of 363.36 g/mol. Its IUPAC name is [(2R,3S,5S)-2-acetyloxy-5,6-dihydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,5S)-2-acetyloxy-5,6-dihydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-3-yl] acetate
PubChem CID54473211
Molecular FormulaC15H25NO9
Molecular Weight363.36 g/mol
Exact Mass363.15
IUPAC Name[(2R,3S,5S)-2-acetyloxy-5,6-dihydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-3-yl] acetate
SMILESCC(=O)O[C@@H](C[C@H](O)CO)[C@@H](OC(C)=O)C(=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO9/c1-8(18)23-11(6-10(20)7-17)12(24-9(2)19)13(21)16-14(22)25-15(3,4)5/h10-12,17,20H,6-7H2,1-5H3,(H,16,21,22)/t10-,11-,12+/m0/s1
InChIKeyXJSQPFDNCTUFEX-SDDRHHMPSA-N
XLogP-0.36
TPSA148.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.36
LogP ≤ 5-0.36
H-Bond Donors ≤ 53
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,5S)-2-acetyloxy-5,6-dihydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-3-yl] acetate?
The IUPAC name of [(2R,3S,5S)-2-acetyloxy-5,6-dihydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-3-yl] acetate (CID 54473211) is [(2R,3S,5S)-2-acetyloxy-5,6-dihydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,5S)-2-acetyloxy-5,6-dihydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-3-yl] acetate?
The canonical SMILES for [(2R,3S,5S)-2-acetyloxy-5,6-dihydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-3-yl] acetate is CC(=O)O[C@@H](C[C@H](O)CO)[C@@H](OC(C)=O)C(=O)NC(=O)OC(C)(C)C.
What is the InChIKey of [(2R,3S,5S)-2-acetyloxy-5,6-dihydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-3-yl] acetate?
The InChIKey is XJSQPFDNCTUFEX-SDDRHHMPSA-N. The full InChI is InChI=1S/C15H25NO9/c1-8(18)23-11(6-10(20)7-17)12(24-9(2)19)13(21)16-14(22)25-15(3,4)5/h10-12,17,20H,6-7H2,1-5H3,(H,16,21,22)/t10-,11-,12+/m0/s1.
What are the key properties of [(2R,3S,5S)-2-acetyloxy-5,6-dihydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-3-yl] acetate?
[(2R,3S,5S)-2-acetyloxy-5,6-dihydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-3-yl] acetate has a molecular weight of 363.36 g/mol, XLogP of -0.36, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5S)-2-acetyloxy-5,6-dihydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-3-yl] acetate is sourced from PubChem (CID 54473211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).