N-[(1R,2S,5R)-2,5-dihydroxy-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2-hydroxybenzamide

C13H13NO5 — CID 10422845

IUPACN-[(1R,2S,5R)-2,5-dihydroxy-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2-hydroxybenzamide
SMILESO=C(NC1=C[C@@H](O)C2O[C@@H]2[C@H]1O)c1ccccc1O
InChIInChI=1S/C13H13NO5/c15-8-4-2-1-3-6(8)13(18)14-7-5-9(16)11-12(19-11)10(7)17/h1-5,9-12,15-17H,(H,14,18)/t9-,10+,11?,12-/m1/s1
InChIKeyNHMKIGYMFSUEDA-AYLPWXGPSA-N
MW263.25 g/mol
LogP-0.49
Rot. Bonds2

About N-[(1R,2S,5R)-2,5-dihydroxy-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2-hydroxybenzamide

N-[(1R,2S,5R)-2,5-dihydroxy-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2-hydroxybenzamide (PubChem CID 10422845) has the molecular formula C13H13NO5 and a molecular weight of 263.25 g/mol. Its IUPAC name is N-[(1R,2S,5R)-2,5-dihydroxy-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[(1R,2S,5R)-2,5-dihydroxy-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2-hydroxybenzamide
PubChem CID10422845
Molecular FormulaC13H13NO5
Molecular Weight263.25 g/mol
Exact Mass263.08
IUPAC NameN-[(1R,2S,5R)-2,5-dihydroxy-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2-hydroxybenzamide
SMILESO=C(NC1=C[C@@H](O)C2O[C@@H]2[C@H]1O)c1ccccc1O
InChIInChI=1S/C13H13NO5/c15-8-4-2-1-3-6(8)13(18)14-7-5-9(16)11-12(19-11)10(7)17/h1-5,9-12,15-17H,(H,14,18)/t9-,10+,11?,12-/m1/s1
InChIKeyNHMKIGYMFSUEDA-AYLPWXGPSA-N
XLogP-0.49
TPSA102.32 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 5-0.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,5R)-2,5-dihydroxy-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2-hydroxybenzamide?
The IUPAC name of N-[(1R,2S,5R)-2,5-dihydroxy-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2-hydroxybenzamide (CID 10422845) is N-[(1R,2S,5R)-2,5-dihydroxy-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2-hydroxybenzamide.
What is the SMILES notation for N-[(1R,2S,5R)-2,5-dihydroxy-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2-hydroxybenzamide?
The canonical SMILES for N-[(1R,2S,5R)-2,5-dihydroxy-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2-hydroxybenzamide is O=C(NC1=C[C@@H](O)C2O[C@@H]2[C@H]1O)c1ccccc1O.
What is the InChIKey of N-[(1R,2S,5R)-2,5-dihydroxy-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2-hydroxybenzamide?
The InChIKey is NHMKIGYMFSUEDA-AYLPWXGPSA-N. The full InChI is InChI=1S/C13H13NO5/c15-8-4-2-1-3-6(8)13(18)14-7-5-9(16)11-12(19-11)10(7)17/h1-5,9-12,15-17H,(H,14,18)/t9-,10+,11?,12-/m1/s1.
What are the key properties of N-[(1R,2S,5R)-2,5-dihydroxy-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2-hydroxybenzamide?
N-[(1R,2S,5R)-2,5-dihydroxy-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2-hydroxybenzamide has a molecular weight of 263.25 g/mol, XLogP of -0.49, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,5R)-2,5-dihydroxy-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2-hydroxybenzamide is sourced from PubChem (CID 10422845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).