[(4S,5S,6R,7S,11S)-6-hydroxy-6-methyl-2,8-dioxo-9-oxa-3-azatricyclo[5.3.1.04,11]undec-1(10)-en-5-yl] (E)-2-methylbut-2-enoate

C15H17NO6 — CID 59869296

IUPAC[(4S,5S,6R,7S,11S)-6-hydroxy-6-methyl-2,8-dioxo-9-oxa-3-azatricyclo[5.3.1.04,11]undec-1(10)-en-5-yl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@H]1[C@H]2NC(=O)C3=COC(=O)[C@@H]([C@@H]32)[C@@]1(C)O
InChIInChI=1S/C15H17NO6/c1-4-6(2)13(18)22-11-10-8-7(12(17)16-10)5-21-14(19)9(8)15(11,3)20/h4-5,8-11,20H,1-3H3,(H,16,17)/b6-4+/t8-,9-,10+,11+,15-/m1/s1
InChIKeyOKXACVGNYRFKPY-LYBJJFFRSA-N
MW307.30 g/mol
LogP-0.20
Rot. Bonds2

About [(4S,5S,6R,7S,11S)-6-hydroxy-6-methyl-2,8-dioxo-9-oxa-3-azatricyclo[5.3.1.04,11]undec-1(10)-en-5-yl] (E)-2-methylbut-2-enoate

[(4S,5S,6R,7S,11S)-6-hydroxy-6-methyl-2,8-dioxo-9-oxa-3-azatricyclo[5.3.1.04,11]undec-1(10)-en-5-yl] (E)-2-methylbut-2-enoate (PubChem CID 59869296) has the molecular formula C15H17NO6 and a molecular weight of 307.30 g/mol. Its IUPAC name is [(4S,5S,6R,7S,11S)-6-hydroxy-6-methyl-2,8-dioxo-9-oxa-3-azatricyclo[5.3.1.04,11]undec-1(10)-en-5-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(4S,5S,6R,7S,11S)-6-hydroxy-6-methyl-2,8-dioxo-9-oxa-3-azatricyclo[5.3.1.04,11]undec-1(10)-en-5-yl] (E)-2-methylbut-2-enoate
PubChem CID59869296
Molecular FormulaC15H17NO6
Molecular Weight307.30 g/mol
Exact Mass307.11
IUPAC Name[(4S,5S,6R,7S,11S)-6-hydroxy-6-methyl-2,8-dioxo-9-oxa-3-azatricyclo[5.3.1.04,11]undec-1(10)-en-5-yl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@H]1[C@H]2NC(=O)C3=COC(=O)[C@@H]([C@@H]32)[C@@]1(C)O
InChIInChI=1S/C15H17NO6/c1-4-6(2)13(18)22-11-10-8-7(12(17)16-10)5-21-14(19)9(8)15(11,3)20/h4-5,8-11,20H,1-3H3,(H,16,17)/b6-4+/t8-,9-,10+,11+,15-/m1/s1
InChIKeyOKXACVGNYRFKPY-LYBJJFFRSA-N
XLogP-0.20
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(4S,5S,6R,7S,11S)-6-hydroxy-6-methyl-2,8-dioxo-9-oxa-3-azatricyclo[5.3.1.04,11]undec-1(10)-en-5-yl] (E)-2-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4S,5S,6R,7S,11S)-6-hydroxy-6-methyl-2,8-dioxo-9-oxa-3-azatricyclo[5.3.1.04,11]undec-1(10)-en-5-yl] (E)-2-methylbut-2-enoate?
The IUPAC name of [(4S,5S,6R,7S,11S)-6-hydroxy-6-methyl-2,8-dioxo-9-oxa-3-azatricyclo[5.3.1.04,11]undec-1(10)-en-5-yl] (E)-2-methylbut-2-enoate (CID 59869296) is [(4S,5S,6R,7S,11S)-6-hydroxy-6-methyl-2,8-dioxo-9-oxa-3-azatricyclo[5.3.1.04,11]undec-1(10)-en-5-yl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [(4S,5S,6R,7S,11S)-6-hydroxy-6-methyl-2,8-dioxo-9-oxa-3-azatricyclo[5.3.1.04,11]undec-1(10)-en-5-yl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [(4S,5S,6R,7S,11S)-6-hydroxy-6-methyl-2,8-dioxo-9-oxa-3-azatricyclo[5.3.1.04,11]undec-1(10)-en-5-yl] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)O[C@H]1[C@H]2NC(=O)C3=COC(=O)[C@@H]([C@@H]32)[C@@]1(C)O.
What is the InChIKey of [(4S,5S,6R,7S,11S)-6-hydroxy-6-methyl-2,8-dioxo-9-oxa-3-azatricyclo[5.3.1.04,11]undec-1(10)-en-5-yl] (E)-2-methylbut-2-enoate?
The InChIKey is OKXACVGNYRFKPY-LYBJJFFRSA-N. The full InChI is InChI=1S/C15H17NO6/c1-4-6(2)13(18)22-11-10-8-7(12(17)16-10)5-21-14(19)9(8)15(11,3)20/h4-5,8-11,20H,1-3H3,(H,16,17)/b6-4+/t8-,9-,10+,11+,15-/m1/s1.
What are the key properties of [(4S,5S,6R,7S,11S)-6-hydroxy-6-methyl-2,8-dioxo-9-oxa-3-azatricyclo[5.3.1.04,11]undec-1(10)-en-5-yl] (E)-2-methylbut-2-enoate?
[(4S,5S,6R,7S,11S)-6-hydroxy-6-methyl-2,8-dioxo-9-oxa-3-azatricyclo[5.3.1.04,11]undec-1(10)-en-5-yl] (E)-2-methylbut-2-enoate has a molecular weight of 307.30 g/mol, XLogP of -0.20, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S,6R,7S,11S)-6-hydroxy-6-methyl-2,8-dioxo-9-oxa-3-azatricyclo[5.3.1.04,11]undec-1(10)-en-5-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 59869296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).