(3R,4R,5R,6R)-1,4,5-tris(prop-2-enyl)azepane-3,4,5,6-tetrol

C15H25NO4 — CID 67641746

IUPAC(3R,4R,5R,6R)-1,4,5-tris(prop-2-enyl)azepane-3,4,5,6-tetrol
SMILESC=CCN1C[C@@H](O)[C@](O)(CC=C)[C@@](O)(CC=C)[C@H](O)C1
InChIInChI=1S/C15H25NO4/c1-4-7-14(19)12(17)10-16(9-6-3)11-13(18)15(14,20)8-5-2/h4-6,12-13,17-20H,1-3,7-11H2/t12-,13-,14-,15-/m1/s1
InChIKeyGYURXRRBNNVVEE-KBUPBQIOSA-N
MW283.37 g/mol
LogP-0.18
Rot. Bonds6

About (3R,4R,5R,6R)-1,4,5-tris(prop-2-enyl)azepane-3,4,5,6-tetrol

(3R,4R,5R,6R)-1,4,5-tris(prop-2-enyl)azepane-3,4,5,6-tetrol (PubChem CID 67641746) has the molecular formula C15H25NO4 and a molecular weight of 283.37 g/mol. Its IUPAC name is (3R,4R,5R,6R)-1,4,5-tris(prop-2-enyl)azepane-3,4,5,6-tetrol.

Molecular Properties

Compound Name(3R,4R,5R,6R)-1,4,5-tris(prop-2-enyl)azepane-3,4,5,6-tetrol
PubChem CID67641746
Molecular FormulaC15H25NO4
Molecular Weight283.37 g/mol
Exact Mass283.18
IUPAC Name(3R,4R,5R,6R)-1,4,5-tris(prop-2-enyl)azepane-3,4,5,6-tetrol
SMILESC=CCN1C[C@@H](O)[C@](O)(CC=C)[C@@](O)(CC=C)[C@H](O)C1
InChIInChI=1S/C15H25NO4/c1-4-7-14(19)12(17)10-16(9-6-3)11-13(18)15(14,20)8-5-2/h4-6,12-13,17-20H,1-3,7-11H2/t12-,13-,14-,15-/m1/s1
InChIKeyGYURXRRBNNVVEE-KBUPBQIOSA-N
XLogP-0.18
TPSA84.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 5-0.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R,6R)-1,4,5-tris(prop-2-enyl)azepane-3,4,5,6-tetrol?
The IUPAC name of (3R,4R,5R,6R)-1,4,5-tris(prop-2-enyl)azepane-3,4,5,6-tetrol (CID 67641746) is (3R,4R,5R,6R)-1,4,5-tris(prop-2-enyl)azepane-3,4,5,6-tetrol.
What is the SMILES notation for (3R,4R,5R,6R)-1,4,5-tris(prop-2-enyl)azepane-3,4,5,6-tetrol?
The canonical SMILES for (3R,4R,5R,6R)-1,4,5-tris(prop-2-enyl)azepane-3,4,5,6-tetrol is C=CCN1C[C@@H](O)[C@](O)(CC=C)[C@@](O)(CC=C)[C@H](O)C1.
What is the InChIKey of (3R,4R,5R,6R)-1,4,5-tris(prop-2-enyl)azepane-3,4,5,6-tetrol?
The InChIKey is GYURXRRBNNVVEE-KBUPBQIOSA-N. The full InChI is InChI=1S/C15H25NO4/c1-4-7-14(19)12(17)10-16(9-6-3)11-13(18)15(14,20)8-5-2/h4-6,12-13,17-20H,1-3,7-11H2/t12-,13-,14-,15-/m1/s1.
What are the key properties of (3R,4R,5R,6R)-1,4,5-tris(prop-2-enyl)azepane-3,4,5,6-tetrol?
(3R,4R,5R,6R)-1,4,5-tris(prop-2-enyl)azepane-3,4,5,6-tetrol has a molecular weight of 283.37 g/mol, XLogP of -0.18, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R,6R)-1,4,5-tris(prop-2-enyl)azepane-3,4,5,6-tetrol is sourced from PubChem (CID 67641746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).