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

C17H29NO4 — CID 101267804

IUPAC(1S,5R)-1-dodecanoyl-4-hydroxy-4-methyl-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
SMILESCCCCCCCCCCCC(=O)[C@@]12O[C@H]1C(C)(O)NC2=O
InChIInChI=1S/C17H29NO4/c1-3-4-5-6-7-8-9-10-11-12-13(19)17-14(22-17)16(2,21)18-15(17)20/h14,21H,3-12H2,1-2H3,(H,18,20)/t14-,16?,17+/m0/s1
InChIKeyBXGAZSQVWXQIBE-DRXWIORDSA-N
MW311.42 g/mol
LogP2.45
Rot. Bonds11

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

(1S,5R)-1-dodecanoyl-4-hydroxy-4-methyl-6-oxa-3-azabicyclo[3.1.0]hexan-2-one (PubChem CID 101267804) has the molecular formula C17H29NO4 and a molecular weight of 311.42 g/mol. Its IUPAC name is (1S,5R)-1-dodecanoyl-4-hydroxy-4-methyl-6-oxa-3-azabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1S,5R)-1-dodecanoyl-4-hydroxy-4-methyl-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
PubChem CID101267804
Molecular FormulaC17H29NO4
Molecular Weight311.42 g/mol
Exact Mass311.21
IUPAC Name(1S,5R)-1-dodecanoyl-4-hydroxy-4-methyl-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
SMILESCCCCCCCCCCCC(=O)[C@@]12O[C@H]1C(C)(O)NC2=O
InChIInChI=1S/C17H29NO4/c1-3-4-5-6-7-8-9-10-11-12-13(19)17-14(22-17)16(2,21)18-15(17)20/h14,21H,3-12H2,1-2H3,(H,18,20)/t14-,16?,17+/m0/s1
InChIKeyBXGAZSQVWXQIBE-DRXWIORDSA-N
XLogP2.45
TPSA78.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 52.45
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)-4-hydroxy-4-methyl-1-octadecanoyl-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
CID 10000789
(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,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 (1S,5R)-1-dodecanoyl-4-hydroxy-4-methyl-6-oxa-3-azabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1S,5R)-1-dodecanoyl-4-hydroxy-4-methyl-6-oxa-3-azabicyclo[3.1.0]hexan-2-one (CID 101267804) is (1S,5R)-1-dodecanoyl-4-hydroxy-4-methyl-6-oxa-3-azabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1S,5R)-1-dodecanoyl-4-hydroxy-4-methyl-6-oxa-3-azabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1S,5R)-1-dodecanoyl-4-hydroxy-4-methyl-6-oxa-3-azabicyclo[3.1.0]hexan-2-one is CCCCCCCCCCCC(=O)[C@@]12O[C@H]1C(C)(O)NC2=O.
What is the InChIKey of (1S,5R)-1-dodecanoyl-4-hydroxy-4-methyl-6-oxa-3-azabicyclo[3.1.0]hexan-2-one?
The InChIKey is BXGAZSQVWXQIBE-DRXWIORDSA-N. The full InChI is InChI=1S/C17H29NO4/c1-3-4-5-6-7-8-9-10-11-12-13(19)17-14(22-17)16(2,21)18-15(17)20/h14,21H,3-12H2,1-2H3,(H,18,20)/t14-,16?,17+/m0/s1.
What are the key properties of (1S,5R)-1-dodecanoyl-4-hydroxy-4-methyl-6-oxa-3-azabicyclo[3.1.0]hexan-2-one?
(1S,5R)-1-dodecanoyl-4-hydroxy-4-methyl-6-oxa-3-azabicyclo[3.1.0]hexan-2-one has a molecular weight of 311.42 g/mol, XLogP of 2.45, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-1-dodecanoyl-4-hydroxy-4-methyl-6-oxa-3-azabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 101267804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).