(2R,6S)-4-(6-hydroxyhexyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C15H21NO3 — CID 90353934

IUPAC(2R,6S)-4-(6-hydroxyhexyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2C3C=CC(C3)[C@@H]2C(=O)N1CCCCCCO
InChIInChI=1S/C15H21NO3/c17-8-4-2-1-3-7-16-14(18)12-10-5-6-11(9-10)13(12)15(16)19/h5-6,10-13,17H,1-4,7-9H2/t10?,11?,12-,13+
InChIKeyXYHZUOFOLULSKQ-BPNZPQAUSA-N
MW263.34 g/mol
LogP1.35
Rot. Bonds6

About (2R,6S)-4-(6-hydroxyhexyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(2R,6S)-4-(6-hydroxyhexyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 90353934) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is (2R,6S)-4-(6-hydroxyhexyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(2R,6S)-4-(6-hydroxyhexyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID90353934
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name(2R,6S)-4-(6-hydroxyhexyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2C3C=CC(C3)[C@@H]2C(=O)N1CCCCCCO
InChIInChI=1S/C15H21NO3/c17-8-4-2-1-3-7-16-14(18)12-10-5-6-11(9-10)13(12)15(16)19/h5-6,10-13,17H,1-4,7-9H2/t10?,11?,12-,13+
InChIKeyXYHZUOFOLULSKQ-BPNZPQAUSA-N
XLogP1.35
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,6S)-4-(6-hydroxyhexyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (2R,6S)-4-(6-hydroxyhexyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 90353934) is (2R,6S)-4-(6-hydroxyhexyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (2R,6S)-4-(6-hydroxyhexyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (2R,6S)-4-(6-hydroxyhexyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1[C@@H]2C3C=CC(C3)[C@@H]2C(=O)N1CCCCCCO.
What is the InChIKey of (2R,6S)-4-(6-hydroxyhexyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is XYHZUOFOLULSKQ-BPNZPQAUSA-N. The full InChI is InChI=1S/C15H21NO3/c17-8-4-2-1-3-7-16-14(18)12-10-5-6-11(9-10)13(12)15(16)19/h5-6,10-13,17H,1-4,7-9H2/t10?,11?,12-,13+.
What are the key properties of (2R,6S)-4-(6-hydroxyhexyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(2R,6S)-4-(6-hydroxyhexyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 263.34 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-4-(6-hydroxyhexyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 90353934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).