3-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]-1,3-benzoxazol-2-one

C19H28N2O6 — CID 71713803

IUPAC3-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1CCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C19H28N2O6/c22-12-14-17(24)18(25)15(23)11-20(14)9-5-1-2-6-10-21-13-7-3-4-8-16(13)27-19(21)26/h3-4,7-8,14-15,17-18,22-25H,1-2,5-6,9-12H2/t14-,15+,17-,18-/m1/s1
InChIKeyDUMGVUQENVZUPA-CYGHRXIMSA-N
MW380.44 g/mol
LogP-0.09
Rot. Bonds8

About 3-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]-1,3-benzoxazol-2-one

3-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]-1,3-benzoxazol-2-one (PubChem CID 71713803) has the molecular formula C19H28N2O6 and a molecular weight of 380.44 g/mol. Its IUPAC name is 3-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]-1,3-benzoxazol-2-one
PubChem CID71713803
Molecular FormulaC19H28N2O6
Molecular Weight380.44 g/mol
Exact Mass380.19
IUPAC Name3-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1CCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C19H28N2O6/c22-12-14-17(24)18(25)15(23)11-20(14)9-5-1-2-6-10-21-13-7-3-4-8-16(13)27-19(21)26/h3-4,7-8,14-15,17-18,22-25H,1-2,5-6,9-12H2/t14-,15+,17-,18-/m1/s1
InChIKeyDUMGVUQENVZUPA-CYGHRXIMSA-N
XLogP-0.09
TPSA119.30 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 5-0.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]-1,3-benzoxazol-2-one (CID 71713803) is 3-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]-1,3-benzoxazol-2-one is O=c1oc2ccccc2n1CCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO.
What is the InChIKey of 3-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]-1,3-benzoxazol-2-one?
The InChIKey is DUMGVUQENVZUPA-CYGHRXIMSA-N. The full InChI is InChI=1S/C19H28N2O6/c22-12-14-17(24)18(25)15(23)11-20(14)9-5-1-2-6-10-21-13-7-3-4-8-16(13)27-19(21)26/h3-4,7-8,14-15,17-18,22-25H,1-2,5-6,9-12H2/t14-,15+,17-,18-/m1/s1.
What are the key properties of 3-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]-1,3-benzoxazol-2-one?
3-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]-1,3-benzoxazol-2-one has a molecular weight of 380.44 g/mol, XLogP of -0.09, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 71713803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).