(1R,5R)-4-hydroxy-4-methyl-1-octadecanoyl-6-oxa-3-azabicyclo[3.1.0]hexan-2-one

C23H41NO4 — CID 10000789

IUPAC(1R,5R)-4-hydroxy-4-methyl-1-octadecanoyl-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
SMILESCCCCCCCCCCCCCCCCCC(=O)[C@]12O[C@H]1C(C)(O)NC2=O
InChIInChI=1S/C23H41NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(25)23-20(28-23)22(2,27)24-21(23)26/h20,27H,3-18H2,1-2H3,(H,24,26)/t20-,22?,23-/m0/s1
InChIKeyUIGSCXLCZHXCRR-SLNZLALYSA-N
MW395.58 g/mol
LogP4.79
Rot. Bonds17

About (1R,5R)-4-hydroxy-4-methyl-1-octadecanoyl-6-oxa-3-azabicyclo[3.1.0]hexan-2-one

(1R,5R)-4-hydroxy-4-methyl-1-octadecanoyl-6-oxa-3-azabicyclo[3.1.0]hexan-2-one (PubChem CID 10000789) has the molecular formula C23H41NO4 and a molecular weight of 395.58 g/mol. Its IUPAC name is (1R,5R)-4-hydroxy-4-methyl-1-octadecanoyl-6-oxa-3-azabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1R,5R)-4-hydroxy-4-methyl-1-octadecanoyl-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
PubChem CID10000789
Molecular FormulaC23H41NO4
Molecular Weight395.58 g/mol
Exact Mass395.30
IUPAC Name(1R,5R)-4-hydroxy-4-methyl-1-octadecanoyl-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
SMILESCCCCCCCCCCCCCCCCCC(=O)[C@]12O[C@H]1C(C)(O)NC2=O
InChIInChI=1S/C23H41NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(25)23-20(28-23)22(2,27)24-21(23)26/h20,27H,3-18H2,1-2H3,(H,24,26)/t20-,22?,23-/m0/s1
InChIKeyUIGSCXLCZHXCRR-SLNZLALYSA-N
XLogP4.79
TPSA78.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.58
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1R,5R)-1-dodecanoyl-4-hydroxy-4-methyl-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
CID 9972760
(1R,5R)-4-hydroxy-4-methyl-1-(2-methylundecanoyl)-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
CID 44393783
(1R,4S,5S)-4-butyl-4-hydroxy-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
CID 145954288
(+)-Epogymnolactam
CID 101883983
(1S,5R)-4-butyl-4-hydroxy-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
CID 132553543
Euvesperin A
CID 139589384
4-Butyl-4-hydroxy-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
CID 163064695
(1R,5R)-1-dodecanoyl-4-hydroxy-4,5-dimethyl-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
CID 9973604
(1R,5R)-1-hexanoyl-4-hydroxy-4-methyl-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
CID 11148859
(1R,5R)-4-hydroxy-4-methyl-1-undecanoyl-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
CID 11978484
(1S,5R)-1-dodecanoyl-4-hydroxy-4-methyl-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
CID 101267804
(1S,4R,5S)-4-hydroxy-1-[(2S)-2-hydroxy-2-methyloctanoyl]-4-propan-2-yl-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
CID 162816344

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-4-hydroxy-4-methyl-1-octadecanoyl-6-oxa-3-azabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1R,5R)-4-hydroxy-4-methyl-1-octadecanoyl-6-oxa-3-azabicyclo[3.1.0]hexan-2-one (CID 10000789) is (1R,5R)-4-hydroxy-4-methyl-1-octadecanoyl-6-oxa-3-azabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1R,5R)-4-hydroxy-4-methyl-1-octadecanoyl-6-oxa-3-azabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1R,5R)-4-hydroxy-4-methyl-1-octadecanoyl-6-oxa-3-azabicyclo[3.1.0]hexan-2-one is CCCCCCCCCCCCCCCCCC(=O)[C@]12O[C@H]1C(C)(O)NC2=O.
What is the InChIKey of (1R,5R)-4-hydroxy-4-methyl-1-octadecanoyl-6-oxa-3-azabicyclo[3.1.0]hexan-2-one?
The InChIKey is UIGSCXLCZHXCRR-SLNZLALYSA-N. The full InChI is InChI=1S/C23H41NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(25)23-20(28-23)22(2,27)24-21(23)26/h20,27H,3-18H2,1-2H3,(H,24,26)/t20-,22?,23-/m0/s1.
What are the key properties of (1R,5R)-4-hydroxy-4-methyl-1-octadecanoyl-6-oxa-3-azabicyclo[3.1.0]hexan-2-one?
(1R,5R)-4-hydroxy-4-methyl-1-octadecanoyl-6-oxa-3-azabicyclo[3.1.0]hexan-2-one has a molecular weight of 395.58 g/mol, XLogP of 4.79, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-4-hydroxy-4-methyl-1-octadecanoyl-6-oxa-3-azabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 10000789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).