[(1R,3S,4E,7S,10R)-4,10-dimethyl-9-oxo-7-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undec-4-en-3-yl] (Z)-2-methylbut-2-enoate

C20H28O4 — CID 163083822

IUPAC[(1R,3S,4E,7S,10R)-4,10-dimethyl-9-oxo-7-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undec-4-en-3-yl] (Z)-2-methylbut-2-enoate
SMILESC=C(C)[C@H]1C/C=C(\C)[C@@H](OC(=O)/C(C)=C\C)C[C@H]2O[C@@]2(C)C(=O)C1
InChIInChI=1S/C20H28O4/c1-7-13(4)19(22)23-16-11-18-20(6,24-18)17(21)10-15(12(2)3)9-8-14(16)5/h7-8,15-16,18H,2,9-11H2,1,3-6H3/b13-7-,14-8+/t15-,16-,18+,20-/m0/s1
InChIKeyYLDOPNCDYCPJSW-DHSYOYLYSA-N
MW332.44 g/mol
LogP3.91
Rot. Bonds3

About [(1R,3S,4E,7S,10R)-4,10-dimethyl-9-oxo-7-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undec-4-en-3-yl] (Z)-2-methylbut-2-enoate

[(1R,3S,4E,7S,10R)-4,10-dimethyl-9-oxo-7-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undec-4-en-3-yl] (Z)-2-methylbut-2-enoate (PubChem CID 163083822) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is [(1R,3S,4E,7S,10R)-4,10-dimethyl-9-oxo-7-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undec-4-en-3-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1R,3S,4E,7S,10R)-4,10-dimethyl-9-oxo-7-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undec-4-en-3-yl] (Z)-2-methylbut-2-enoate
PubChem CID163083822
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name[(1R,3S,4E,7S,10R)-4,10-dimethyl-9-oxo-7-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undec-4-en-3-yl] (Z)-2-methylbut-2-enoate
SMILESC=C(C)[C@H]1C/C=C(\C)[C@@H](OC(=O)/C(C)=C\C)C[C@H]2O[C@@]2(C)C(=O)C1
InChIInChI=1S/C20H28O4/c1-7-13(4)19(22)23-16-11-18-20(6,24-18)17(21)10-15(12(2)3)9-8-14(16)5/h7-8,15-16,18H,2,9-11H2,1,3-6H3/b13-7-,14-8+/t15-,16-,18+,20-/m0/s1
InChIKeyYLDOPNCDYCPJSW-DHSYOYLYSA-N
XLogP3.91
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,3S,4E,7S,10R)-4,10-dimethyl-9-oxo-7-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undec-4-en-3-yl] (Z)-2-methylbut-2-enoate with MolForge

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Related Compounds

Scandenolide
CID 44398226
[(3aR,4S,9S,10Z,11aS)-4-acetyloxy-10-methyl-3,6-dimethylidene-2,5-dioxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate
CID 11728160
Bipinnatin P
CID 24853540
methyl (1S,2R,4R,7E,9S,10S,11R)-9-acetyloxy-10-[(2S,3S)-2,3-dimethyloxirane-2-carbonyl]oxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate
CID 44409570
Enhydrin
CID 5281441
13-Epi-Scabrolide C
CID 11078957
Triacetoxy Pulicanone
CID 11223151
CID 12309472
CID 12309472
methyl (1S,2R,4R,6E,8S,9S,10R)-8-acetyloxy-9-[(2R,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-4-methyl-11-methylidene-12-oxo-3,13-dioxatricyclo[8.3.0.02,4]tridec-6-ene-7-carboxylate
CID 145992621
Isoepoxylophodione
CID 16099477
methyl (1S,2S,4R,7E,9S,10S,11R)-9-acetyloxy-10-[(2S,3S)-2,3-dimethyloxirane-2-carbonyl]oxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate
CID 44398274
CID 44457227
CID 44457227

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,4E,7S,10R)-4,10-dimethyl-9-oxo-7-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undec-4-en-3-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(1R,3S,4E,7S,10R)-4,10-dimethyl-9-oxo-7-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undec-4-en-3-yl] (Z)-2-methylbut-2-enoate (CID 163083822) is [(1R,3S,4E,7S,10R)-4,10-dimethyl-9-oxo-7-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undec-4-en-3-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(1R,3S,4E,7S,10R)-4,10-dimethyl-9-oxo-7-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undec-4-en-3-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(1R,3S,4E,7S,10R)-4,10-dimethyl-9-oxo-7-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undec-4-en-3-yl] (Z)-2-methylbut-2-enoate is C=C(C)[C@H]1C/C=C(\C)[C@@H](OC(=O)/C(C)=C\C)C[C@H]2O[C@@]2(C)C(=O)C1.
What is the InChIKey of [(1R,3S,4E,7S,10R)-4,10-dimethyl-9-oxo-7-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undec-4-en-3-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is YLDOPNCDYCPJSW-DHSYOYLYSA-N. The full InChI is InChI=1S/C20H28O4/c1-7-13(4)19(22)23-16-11-18-20(6,24-18)17(21)10-15(12(2)3)9-8-14(16)5/h7-8,15-16,18H,2,9-11H2,1,3-6H3/b13-7-,14-8+/t15-,16-,18+,20-/m0/s1.
What are the key properties of [(1R,3S,4E,7S,10R)-4,10-dimethyl-9-oxo-7-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undec-4-en-3-yl] (Z)-2-methylbut-2-enoate?
[(1R,3S,4E,7S,10R)-4,10-dimethyl-9-oxo-7-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undec-4-en-3-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 332.44 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,4E,7S,10R)-4,10-dimethyl-9-oxo-7-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undec-4-en-3-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 163083822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).