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

C24H33NO6 — CID 10002855

IUPACtert-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
SMILESC/C=C(\C=C(C)\C=C\CC/C=C(\C)C(=O)C12OC1C(C)(O)NC2=O)C(=O)OC(C)(C)C
InChIInChI=1S/C24H33NO6/c1-8-17(19(27)30-22(4,5)6)14-15(2)12-10-9-11-13-16(3)18(26)24-20(31-24)23(7,29)25-21(24)28/h8,10,12-14,20,29H,9,11H2,1-7H3,(H,25,28)/b12-10+,15-14+,16-13+,17-8+
InChIKeyJNWXPFBGHSIYFC-TUFAIYLKSA-N
MW431.53 g/mol
LogP3.05
Rot. Bonds8

About 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

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 (PubChem CID 10002855) has the molecular formula C24H33NO6 and a molecular weight of 431.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID10002855
Molecular FormulaC24H33NO6
Molecular Weight431.53 g/mol
Exact Mass431.23
IUPAC Nametert-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
SMILESC/C=C(\C=C(C)\C=C\CC/C=C(\C)C(=O)C12OC1C(C)(O)NC2=O)C(=O)OC(C)(C)C
InChIInChI=1S/C24H33NO6/c1-8-17(19(27)30-22(4,5)6)14-15(2)12-10-9-11-13-16(3)18(26)24-20(31-24)23(7,29)25-21(24)28/h8,10,12-14,20,29H,9,11H2,1-7H3,(H,25,28)/b12-10+,15-14+,16-13+,17-8+
InChIKeyJNWXPFBGHSIYFC-TUFAIYLKSA-N
XLogP3.05
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

Fusarin C
CID 6435894
Epolactaene
CID 6442272
methyl (2Z,3E,5E,7E,9E)-2-ethylidene-11-[4-hydroxy-4-(2-hydroxyethyl)-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,10-dimethyl-11-oxoundeca-3,5,7,9-tetraenoate
CID 75536001
CID 11165983
CID 11165983
Fusarin X
CID 119057413
methyl (2E,3E,5E,7E,9E)-11-[(3aS,6R,6aR)-3a,6-dihydroxy-5-oxo-2,3,4,6a-tetrahydrofuro[3,2-b]pyrrol-6-yl]-2-ethylidene-4,10-dimethyl-11-oxoundeca-3,5,7,9-tetraenoate
CID 166633924
Fusarin Z
CID 119057400
(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-methylpent-2-enoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
CID 11172148
(1R,5R)-4-hydroxy-4-methyl-1-[(E)-2-methylundec-2-enoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
CID 44393782
(7Z)-Fusarin C
CID 139586298
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=C(\C=C(C)\C=C\CC/C=C(\C)C(=O)C12OC1C(C)(O)NC2=O)C(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is JNWXPFBGHSIYFC-TUFAIYLKSA-N. The full InChI is InChI=1S/C24H33NO6/c1-8-17(19(27)30-22(4,5)6)14-15(2)12-10-9-11-13-16(3)18(26)24-20(31-24)23(7,29)25-21(24)28/h8,10,12-14,20,29H,9,11H2,1-7H3,(H,25,28)/b12-10+,15-14+,16-13+,17-8+.
What are the key properties of 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?
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 has a molecular weight of 431.53 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10002855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).