(1R,4R,5S)-4-hexyl-1-[(1S)-1-hydroxy-2-methylpropyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione

C16H27NO4 — CID 87710070

IUPAC(1R,4R,5S)-4-hexyl-1-[(1S)-1-hydroxy-2-methylpropyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESCCCCCC[C@H]1C(=O)N[C@@]2([C@@H](O)C(C)C)C(=O)O[C@@]12C
InChIInChI=1S/C16H27NO4/c1-5-6-7-8-9-11-13(19)17-16(12(18)10(2)3)14(20)21-15(11,16)4/h10-12,18H,5-9H2,1-4H3,(H,17,19)/t11-,12-,15-,16-/m0/s1
InChIKeyIGUUYKYHUBFYFA-APYUEPQZSA-N
MW297.40 g/mol
LogP1.77
Rot. Bonds7

About (1R,4R,5S)-4-hexyl-1-[(1S)-1-hydroxy-2-methylpropyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione

(1R,4R,5S)-4-hexyl-1-[(1S)-1-hydroxy-2-methylpropyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (PubChem CID 87710070) has the molecular formula C16H27NO4 and a molecular weight of 297.40 g/mol. Its IUPAC name is (1R,4R,5S)-4-hexyl-1-[(1S)-1-hydroxy-2-methylpropyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.

Molecular Properties

Compound Name(1R,4R,5S)-4-hexyl-1-[(1S)-1-hydroxy-2-methylpropyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
PubChem CID87710070
Molecular FormulaC16H27NO4
Molecular Weight297.40 g/mol
Exact Mass297.19
IUPAC Name(1R,4R,5S)-4-hexyl-1-[(1S)-1-hydroxy-2-methylpropyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESCCCCCC[C@H]1C(=O)N[C@@]2([C@@H](O)C(C)C)C(=O)O[C@@]12C
InChIInChI=1S/C16H27NO4/c1-5-6-7-8-9-11-13(19)17-16(12(18)10(2)3)14(20)21-15(11,16)4/h10-12,18H,5-9H2,1-4H3,(H,17,19)/t11-,12-,15-,16-/m0/s1
InChIKeyIGUUYKYHUBFYFA-APYUEPQZSA-N
XLogP1.77
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S)-4-hexyl-1-[(1S)-1-hydroxy-2-methylpropyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The IUPAC name of (1R,4R,5S)-4-hexyl-1-[(1S)-1-hydroxy-2-methylpropyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (CID 87710070) is (1R,4R,5S)-4-hexyl-1-[(1S)-1-hydroxy-2-methylpropyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.
What is the SMILES notation for (1R,4R,5S)-4-hexyl-1-[(1S)-1-hydroxy-2-methylpropyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The canonical SMILES for (1R,4R,5S)-4-hexyl-1-[(1S)-1-hydroxy-2-methylpropyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is CCCCCC[C@H]1C(=O)N[C@@]2([C@@H](O)C(C)C)C(=O)O[C@@]12C.
What is the InChIKey of (1R,4R,5S)-4-hexyl-1-[(1S)-1-hydroxy-2-methylpropyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The InChIKey is IGUUYKYHUBFYFA-APYUEPQZSA-N. The full InChI is InChI=1S/C16H27NO4/c1-5-6-7-8-9-11-13(19)17-16(12(18)10(2)3)14(20)21-15(11,16)4/h10-12,18H,5-9H2,1-4H3,(H,17,19)/t11-,12-,15-,16-/m0/s1.
What are the key properties of (1R,4R,5S)-4-hexyl-1-[(1S)-1-hydroxy-2-methylpropyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
(1R,4R,5S)-4-hexyl-1-[(1S)-1-hydroxy-2-methylpropyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione has a molecular weight of 297.40 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S)-4-hexyl-1-[(1S)-1-hydroxy-2-methylpropyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is sourced from PubChem (CID 87710070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).