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

C20H33NO4 — CID 10315955

IUPAC(1R,5R)-4-hydroxy-4-methyl-1-[(E)-2-methyltetradec-2-enoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
SMILESCCCCCCCCCCC/C=C(\C)C(=O)[C@]12O[C@H]1C(C)(O)NC2=O
InChIInChI=1S/C20H33NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15(2)16(22)20-17(25-20)19(3,24)21-18(20)23/h14,17,24H,4-13H2,1-3H3,(H,21,23)/b15-14+/t17-,19?,20-/m0/s1
InChIKeyGOQDTDAWLLFRIT-XFPGOHNLSA-N
MW351.49 g/mol
LogP3.40
Rot. Bonds12

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

(1R,5R)-4-hydroxy-4-methyl-1-[(E)-2-methyltetradec-2-enoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one (PubChem CID 10315955) has the molecular formula C20H33NO4 and a molecular weight of 351.49 g/mol. Its IUPAC name is (1R,5R)-4-hydroxy-4-methyl-1-[(E)-2-methyltetradec-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-methyltetradec-2-enoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
PubChem CID10315955
Molecular FormulaC20H33NO4
Molecular Weight351.49 g/mol
Exact Mass351.24
IUPAC Name(1R,5R)-4-hydroxy-4-methyl-1-[(E)-2-methyltetradec-2-enoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
SMILESCCCCCCCCCCC/C=C(\C)C(=O)[C@]12O[C@H]1C(C)(O)NC2=O
InChIInChI=1S/C20H33NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15(2)16(22)20-17(25-20)19(3,24)21-18(20)23/h14,17,24H,4-13H2,1-3H3,(H,21,23)/b15-14+/t17-,19?,20-/m0/s1
InChIKeyGOQDTDAWLLFRIT-XFPGOHNLSA-N
XLogP3.40
TPSA78.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 53.40
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,5R)-4-hydroxy-4-methyl-1-[(E)-2-methyltetradec-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-methyltetradec-2-enoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one (CID 10315955) is (1R,5R)-4-hydroxy-4-methyl-1-[(E)-2-methyltetradec-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-methyltetradec-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-methyltetradec-2-enoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one is CCCCCCCCCCC/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-methyltetradec-2-enoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one?
The InChIKey is GOQDTDAWLLFRIT-XFPGOHNLSA-N. The full InChI is InChI=1S/C20H33NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15(2)16(22)20-17(25-20)19(3,24)21-18(20)23/h14,17,24H,4-13H2,1-3H3,(H,21,23)/b15-14+/t17-,19?,20-/m0/s1.
What are the key properties of (1R,5R)-4-hydroxy-4-methyl-1-[(E)-2-methyltetradec-2-enoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one?
(1R,5R)-4-hydroxy-4-methyl-1-[(E)-2-methyltetradec-2-enoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one has a molecular weight of 351.49 g/mol, XLogP of 3.40, 12 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-methyltetradec-2-enoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 10315955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).