(3R,4S,5S,6R)-3,4,5,6-tetrahydroxy-1-(6-hydroxyhexyl)azepan-2-one

C12H23NO6 — CID 57338756

IUPAC(3R,4S,5S,6R)-3,4,5,6-tetrahydroxy-1-(6-hydroxyhexyl)azepan-2-one
SMILESO=C1[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CN1CCCCCCO
InChIInChI=1S/C12H23NO6/c14-6-4-2-1-3-5-13-7-8(15)9(16)10(17)11(18)12(13)19/h8-11,14-18H,1-7H2/t8-,9+,10+,11-/m1/s1
InChIKeyWNYAVKUMBOAUQY-VPOLOUISSA-N
MW277.32 g/mol
LogP-2.18
Rot. Bonds6

About (3R,4S,5S,6R)-3,4,5,6-tetrahydroxy-1-(6-hydroxyhexyl)azepan-2-one

(3R,4S,5S,6R)-3,4,5,6-tetrahydroxy-1-(6-hydroxyhexyl)azepan-2-one (PubChem CID 57338756) has the molecular formula C12H23NO6 and a molecular weight of 277.32 g/mol. Its IUPAC name is (3R,4S,5S,6R)-3,4,5,6-tetrahydroxy-1-(6-hydroxyhexyl)azepan-2-one.

Molecular Properties

Compound Name(3R,4S,5S,6R)-3,4,5,6-tetrahydroxy-1-(6-hydroxyhexyl)azepan-2-one
PubChem CID57338756
Molecular FormulaC12H23NO6
Molecular Weight277.32 g/mol
Exact Mass277.15
IUPAC Name(3R,4S,5S,6R)-3,4,5,6-tetrahydroxy-1-(6-hydroxyhexyl)azepan-2-one
SMILESO=C1[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CN1CCCCCCO
InChIInChI=1S/C12H23NO6/c14-6-4-2-1-3-5-13-7-8(15)9(16)10(17)11(18)12(13)19/h8-11,14-18H,1-7H2/t8-,9+,10+,11-/m1/s1
InChIKeyWNYAVKUMBOAUQY-VPOLOUISSA-N
XLogP-2.18
TPSA121.46 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 5-2.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R,4S,5S,6R)-3,4,5,6-tetrahydroxy-1-(6-hydroxyhexyl)azepan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R)-3,4,5,6-tetrahydroxy-1-(6-hydroxyhexyl)azepan-2-one?
The IUPAC name of (3R,4S,5S,6R)-3,4,5,6-tetrahydroxy-1-(6-hydroxyhexyl)azepan-2-one (CID 57338756) is (3R,4S,5S,6R)-3,4,5,6-tetrahydroxy-1-(6-hydroxyhexyl)azepan-2-one.
What is the SMILES notation for (3R,4S,5S,6R)-3,4,5,6-tetrahydroxy-1-(6-hydroxyhexyl)azepan-2-one?
The canonical SMILES for (3R,4S,5S,6R)-3,4,5,6-tetrahydroxy-1-(6-hydroxyhexyl)azepan-2-one is O=C1[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CN1CCCCCCO.
What is the InChIKey of (3R,4S,5S,6R)-3,4,5,6-tetrahydroxy-1-(6-hydroxyhexyl)azepan-2-one?
The InChIKey is WNYAVKUMBOAUQY-VPOLOUISSA-N. The full InChI is InChI=1S/C12H23NO6/c14-6-4-2-1-3-5-13-7-8(15)9(16)10(17)11(18)12(13)19/h8-11,14-18H,1-7H2/t8-,9+,10+,11-/m1/s1.
What are the key properties of (3R,4S,5S,6R)-3,4,5,6-tetrahydroxy-1-(6-hydroxyhexyl)azepan-2-one?
(3R,4S,5S,6R)-3,4,5,6-tetrahydroxy-1-(6-hydroxyhexyl)azepan-2-one has a molecular weight of 277.32 g/mol, XLogP of -2.18, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R)-3,4,5,6-tetrahydroxy-1-(6-hydroxyhexyl)azepan-2-one is sourced from PubChem (CID 57338756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).