tert-butyl 2-ethylidene-4,10-dimethyl-11-[(1R,4S,5S)-4-methyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexan-1-yl]-11-oxoundeca-3,5,8-trienoate

C24H32O6 — CID 90720592

IUPACtert-butyl 2-ethylidene-4,10-dimethyl-11-[(1R,4S,5S)-4-methyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexan-1-yl]-11-oxoundeca-3,5,8-trienoate
SMILESCC=C(C=C(C)C=CCC=CC(C)C(=O)[C@]12O[C@H]1[C@H](C)OC2=O)C(=O)OC(C)(C)C
InChIInChI=1S/C24H32O6/c1-8-18(21(26)30-23(5,6)7)14-15(2)12-10-9-11-13-16(3)19(25)24-20(29-24)17(4)28-22(24)27/h8,10-14,16-17,20H,9H2,1-7H3/t16?,17-,20-,24-/m0/s1
InChIKeyCEWRGRHGNXLFKQ-APBRDWTLSA-N
MW416.51 g/mol
LogP4.01
Rot. Bonds8

About tert-butyl 2-ethylidene-4,10-dimethyl-11-[(1R,4S,5S)-4-methyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexan-1-yl]-11-oxoundeca-3,5,8-trienoate

tert-butyl 2-ethylidene-4,10-dimethyl-11-[(1R,4S,5S)-4-methyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexan-1-yl]-11-oxoundeca-3,5,8-trienoate (PubChem CID 90720592) has the molecular formula C24H32O6 and a molecular weight of 416.51 g/mol. Its IUPAC name is tert-butyl 2-ethylidene-4,10-dimethyl-11-[(1R,4S,5S)-4-methyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexan-1-yl]-11-oxoundeca-3,5,8-trienoate.

Molecular Properties

Compound Nametert-butyl 2-ethylidene-4,10-dimethyl-11-[(1R,4S,5S)-4-methyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexan-1-yl]-11-oxoundeca-3,5,8-trienoate
PubChem CID90720592
Molecular FormulaC24H32O6
Molecular Weight416.51 g/mol
Exact Mass416.22
IUPAC Nametert-butyl 2-ethylidene-4,10-dimethyl-11-[(1R,4S,5S)-4-methyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexan-1-yl]-11-oxoundeca-3,5,8-trienoate
SMILESCC=C(C=C(C)C=CCC=CC(C)C(=O)[C@]12O[C@H]1[C@H](C)OC2=O)C(=O)OC(C)(C)C
InChIInChI=1S/C24H32O6/c1-8-18(21(26)30-23(5,6)7)14-15(2)12-10-9-11-13-16(3)19(25)24-20(29-24)17(4)28-22(24)27/h8,10-14,16-17,20H,9H2,1-7H3/t16?,17-,20-,24-/m0/s1
InChIKeyCEWRGRHGNXLFKQ-APBRDWTLSA-N
XLogP4.01
TPSA82.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 2-ethylidene-4,10-dimethyl-11-[(1R,4S,5S)-4-methyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexan-1-yl]-11-oxoundeca-3,5,8-trienoate with MolForge

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Related Compounds

Flagranone A
CID 10575770
methyl (2E,3E,5E,9E)-2-ethylidene-4,10-dimethyl-11-[(1R,4S,5S)-4-methyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexan-1-yl]-11-oxoundeca-3,5,9-trienoate
CID 11326298
(1S,4R,7Z,10Z,13S,14S)-7,11-dimethyl-4-prop-1-en-2-yl-15,17-dioxatricyclo[11.2.2.01,14]heptadeca-7,10-diene-6,9,16-trione
CID 46201630
[(1S,6R)-6-[(1R,2E,4E,6E)-1-acetyloxy-3,7,11-trimethyldodeca-2,4,6,10-tetraenyl]-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate
CID 162960241
[(1S,6R)-6-[(1S,2E,4E,6E)-1-acetyloxy-3,7,11-trimethyldodeca-2,4,6,10-tetraenyl]-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate
CID 162960242
(1aS,7aS,7bR)-1a-[(2E,4E)-hexa-2,4-dienoyl]-3,7a-dimethyl-7bH-oxireno[2,3-f][1,4]benzodioxine-2,6-dione
CID 11381150
[(1R,2S,6S)-2-acetyloxy-6-[(2E,4E)-hexa-2,4-dienoyl]-2,4-dimethyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl] acetate
CID 10689050
tert-butyl (2E,3E,5E,9E)-2-ethylidene-4,10-dimethyl-11-[(1R,4S,5S)-4-methyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexan-1-yl]-11-oxoundeca-3,5,9-trienoate
CID 57935209
(1R,4S,5S)-1-[(2E,6E,8E,10E)-10-tert-butyl-2,8-dimethyldodeca-2,6,8,10-tetraenoyl]-4-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one
CID 88872181
(1R,4S,5S)-1-(10-tert-butyl-2,8-dimethyldodeca-2,6,8,10-tetraenoyl)-4-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one
CID 123342696
methyl (2E,3E,5E,9E)-2-ethylidene-4,10-dimethyl-11-[(1S,4S,5R)-4-methyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexan-1-yl]-11-oxoundeca-3,5,9-trienoate
CID 10970787
methyl (2E,3E,5E,9E)-2-ethylidene-11-hydroxy-4,10-dimethyl-11-[(1S,4S,5S)-4-methyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexan-1-yl]undeca-3,5,9-trienoate
CID 11143307

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-ethylidene-4,10-dimethyl-11-[(1R,4S,5S)-4-methyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexan-1-yl]-11-oxoundeca-3,5,8-trienoate?
The IUPAC name of tert-butyl 2-ethylidene-4,10-dimethyl-11-[(1R,4S,5S)-4-methyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexan-1-yl]-11-oxoundeca-3,5,8-trienoate (CID 90720592) is tert-butyl 2-ethylidene-4,10-dimethyl-11-[(1R,4S,5S)-4-methyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexan-1-yl]-11-oxoundeca-3,5,8-trienoate.
What is the SMILES notation for tert-butyl 2-ethylidene-4,10-dimethyl-11-[(1R,4S,5S)-4-methyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexan-1-yl]-11-oxoundeca-3,5,8-trienoate?
The canonical SMILES for tert-butyl 2-ethylidene-4,10-dimethyl-11-[(1R,4S,5S)-4-methyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexan-1-yl]-11-oxoundeca-3,5,8-trienoate is CC=C(C=C(C)C=CCC=CC(C)C(=O)[C@]12O[C@H]1[C@H](C)OC2=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-ethylidene-4,10-dimethyl-11-[(1R,4S,5S)-4-methyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexan-1-yl]-11-oxoundeca-3,5,8-trienoate?
The InChIKey is CEWRGRHGNXLFKQ-APBRDWTLSA-N. The full InChI is InChI=1S/C24H32O6/c1-8-18(21(26)30-23(5,6)7)14-15(2)12-10-9-11-13-16(3)19(25)24-20(29-24)17(4)28-22(24)27/h8,10-14,16-17,20H,9H2,1-7H3/t16?,17-,20-,24-/m0/s1.
What are the key properties of tert-butyl 2-ethylidene-4,10-dimethyl-11-[(1R,4S,5S)-4-methyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexan-1-yl]-11-oxoundeca-3,5,8-trienoate?
tert-butyl 2-ethylidene-4,10-dimethyl-11-[(1R,4S,5S)-4-methyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexan-1-yl]-11-oxoundeca-3,5,8-trienoate has a molecular weight of 416.51 g/mol, XLogP of 4.01, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-ethylidene-4,10-dimethyl-11-[(1R,4S,5S)-4-methyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexan-1-yl]-11-oxoundeca-3,5,8-trienoate is sourced from PubChem (CID 90720592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).