(1R,4S,5R,6R)-2-hexyl-7-phenyl-2-azabicyclo[4.2.0]octane-4,5,6,8-tetrol

C19H29NO4 — CID 69118879

IUPAC(1R,4S,5R,6R)-2-hexyl-7-phenyl-2-azabicyclo[4.2.0]octane-4,5,6,8-tetrol
SMILESCCCCCCN1C[C@H](O)[C@@H](O)[C@@]2(O)C(c3ccccc3)C(O)[C@@H]12
InChIInChI=1S/C19H29NO4/c1-2-3-4-8-11-20-12-14(21)18(23)19(24)15(16(22)17(19)20)13-9-6-5-7-10-13/h5-7,9-10,14-18,21-24H,2-4,8,11-12H2,1H3/t14-,15?,16?,17+,18+,19+/m0/s1
InChIKeyKFXGATSIJNTZJJ-KOIGKCLASA-N
MW335.44 g/mol
LogP0.86
Rot. Bonds6

About (1R,4S,5R,6R)-2-hexyl-7-phenyl-2-azabicyclo[4.2.0]octane-4,5,6,8-tetrol

(1R,4S,5R,6R)-2-hexyl-7-phenyl-2-azabicyclo[4.2.0]octane-4,5,6,8-tetrol (PubChem CID 69118879) has the molecular formula C19H29NO4 and a molecular weight of 335.44 g/mol. Its IUPAC name is (1R,4S,5R,6R)-2-hexyl-7-phenyl-2-azabicyclo[4.2.0]octane-4,5,6,8-tetrol.

Molecular Properties

Compound Name(1R,4S,5R,6R)-2-hexyl-7-phenyl-2-azabicyclo[4.2.0]octane-4,5,6,8-tetrol
PubChem CID69118879
Molecular FormulaC19H29NO4
Molecular Weight335.44 g/mol
Exact Mass335.21
IUPAC Name(1R,4S,5R,6R)-2-hexyl-7-phenyl-2-azabicyclo[4.2.0]octane-4,5,6,8-tetrol
SMILESCCCCCCN1C[C@H](O)[C@@H](O)[C@@]2(O)C(c3ccccc3)C(O)[C@@H]12
InChIInChI=1S/C19H29NO4/c1-2-3-4-8-11-20-12-14(21)18(23)19(24)15(16(22)17(19)20)13-9-6-5-7-10-13/h5-7,9-10,14-18,21-24H,2-4,8,11-12H2,1H3/t14-,15?,16?,17+,18+,19+/m0/s1
InChIKeyKFXGATSIJNTZJJ-KOIGKCLASA-N
XLogP0.86
TPSA84.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 50.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 (1R,4S,5R,6R)-2-hexyl-7-phenyl-2-azabicyclo[4.2.0]octane-4,5,6,8-tetrol?
The IUPAC name of (1R,4S,5R,6R)-2-hexyl-7-phenyl-2-azabicyclo[4.2.0]octane-4,5,6,8-tetrol (CID 69118879) is (1R,4S,5R,6R)-2-hexyl-7-phenyl-2-azabicyclo[4.2.0]octane-4,5,6,8-tetrol.
What is the SMILES notation for (1R,4S,5R,6R)-2-hexyl-7-phenyl-2-azabicyclo[4.2.0]octane-4,5,6,8-tetrol?
The canonical SMILES for (1R,4S,5R,6R)-2-hexyl-7-phenyl-2-azabicyclo[4.2.0]octane-4,5,6,8-tetrol is CCCCCCN1C[C@H](O)[C@@H](O)[C@@]2(O)C(c3ccccc3)C(O)[C@@H]12.
What is the InChIKey of (1R,4S,5R,6R)-2-hexyl-7-phenyl-2-azabicyclo[4.2.0]octane-4,5,6,8-tetrol?
The InChIKey is KFXGATSIJNTZJJ-KOIGKCLASA-N. The full InChI is InChI=1S/C19H29NO4/c1-2-3-4-8-11-20-12-14(21)18(23)19(24)15(16(22)17(19)20)13-9-6-5-7-10-13/h5-7,9-10,14-18,21-24H,2-4,8,11-12H2,1H3/t14-,15?,16?,17+,18+,19+/m0/s1.
What are the key properties of (1R,4S,5R,6R)-2-hexyl-7-phenyl-2-azabicyclo[4.2.0]octane-4,5,6,8-tetrol?
(1R,4S,5R,6R)-2-hexyl-7-phenyl-2-azabicyclo[4.2.0]octane-4,5,6,8-tetrol has a molecular weight of 335.44 g/mol, XLogP of 0.86, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R,6R)-2-hexyl-7-phenyl-2-azabicyclo[4.2.0]octane-4,5,6,8-tetrol is sourced from PubChem (CID 69118879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).