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

C11H15NO4 — CID 11172148

IUPAC(1R,5R)-4-hydroxy-4-methyl-1-[(E)-2-methylpent-2-enoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
SMILESCC/C=C(\C)C(=O)[C@]12O[C@H]1C(C)(O)NC2=O
InChIInChI=1S/C11H15NO4/c1-4-5-6(2)7(13)11-8(16-11)10(3,15)12-9(11)14/h5,8,15H,4H2,1-3H3,(H,12,14)/b6-5+/t8-,10?,11-/m0/s1
InChIKeyAOTPLUXUTQHKIF-RZOVQKJLSA-N
MW225.24 g/mol
LogP-0.11
Rot. Bonds3

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

(1R,5R)-4-hydroxy-4-methyl-1-[(E)-2-methylpent-2-enoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one (PubChem CID 11172148) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is (1R,5R)-4-hydroxy-4-methyl-1-[(E)-2-methylpent-2-enoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1R,5R)-4-hydroxy-4-methyl-1-[(E)-2-methylpent-2-enoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
PubChem CID11172148
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name(1R,5R)-4-hydroxy-4-methyl-1-[(E)-2-methylpent-2-enoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
SMILESCC/C=C(\C)C(=O)[C@]12O[C@H]1C(C)(O)NC2=O
InChIInChI=1S/C11H15NO4/c1-4-5-6(2)7(13)11-8(16-11)10(3,15)12-9(11)14/h5,8,15H,4H2,1-3H3,(H,12,14)/b6-5+/t8-,10?,11-/m0/s1
InChIKeyAOTPLUXUTQHKIF-RZOVQKJLSA-N
XLogP-0.11
TPSA78.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

Epolactaene
CID 6442272
tert-butyl (2E,3E,5E,9E)-2-ethylidene-11-(4-hydroxy-4-methyl-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl)-4,10-dimethyl-11-oxoundeca-3,5,9-trienoate
CID 10002855
(1R,5R)-4-hydroxy-4-methyl-1-[(E)-2-methyltetradec-2-enoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
CID 10315955
(1R,5R)-4-hydroxy-4-methyl-1-[(E)-2-methylundec-2-enoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
CID 44393782
methyl (2E,3E,5E,9E)-2-ethylidene-11-(4-hydroxy-4-methyl-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl)-4,10-dimethyl-11-oxoundeca-3,5,9-trienoate
CID 9908381
CID 10834912
CID 10834912
Fusarin
CID 15942871
Fusarin L
CID 170990339
20-Hydroxy-fusarin
CID 91820337
methyl (2E,3E,5E,9E)-2-ethylidene-11-[(1R,4R,5R)-4-hydroxy-4-methyl-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,10-dimethyl-11-oxoundeca-3,5,9-trienoate
CID 162898038
tert-butyl (2E,3E,5E,9E)-2-ethylidene-11-[(1R,5R)-4-hydroxy-4-methyl-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,10-dimethyl-11-oxoundeca-3,5,9-trienoate
CID 9954453
(1R)-4-hydroxy-4-methyl-1-[(2E,6E,8E,10Z)-2,8,10-trimethyldodeca-2,6,8,10-tetraenoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
CID 59097287

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-4-hydroxy-4-methyl-1-[(E)-2-methylpent-2-enoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1R,5R)-4-hydroxy-4-methyl-1-[(E)-2-methylpent-2-enoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one (CID 11172148) is (1R,5R)-4-hydroxy-4-methyl-1-[(E)-2-methylpent-2-enoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1R,5R)-4-hydroxy-4-methyl-1-[(E)-2-methylpent-2-enoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1R,5R)-4-hydroxy-4-methyl-1-[(E)-2-methylpent-2-enoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one is CC/C=C(\C)C(=O)[C@]12O[C@H]1C(C)(O)NC2=O.
What is the InChIKey of (1R,5R)-4-hydroxy-4-methyl-1-[(E)-2-methylpent-2-enoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one?
The InChIKey is AOTPLUXUTQHKIF-RZOVQKJLSA-N. The full InChI is InChI=1S/C11H15NO4/c1-4-5-6(2)7(13)11-8(16-11)10(3,15)12-9(11)14/h5,8,15H,4H2,1-3H3,(H,12,14)/b6-5+/t8-,10?,11-/m0/s1.
What are the key properties of (1R,5R)-4-hydroxy-4-methyl-1-[(E)-2-methylpent-2-enoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one?
(1R,5R)-4-hydroxy-4-methyl-1-[(E)-2-methylpent-2-enoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one has a molecular weight of 225.24 g/mol, XLogP of -0.11, 3 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-[(E)-2-methylpent-2-enoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 11172148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).