[(1S,2S,4R,7E,10R,11R)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] (E)-3-methylpent-2-enoate

C21H28O5 — CID 163049960

IUPAC[(1S,2S,4R,7E,10R,11R)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] (E)-3-methylpent-2-enoate
SMILESC=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C=C(\C)CC)C/C(C)=C/CC[C@@]1(C)O[C@@H]21
InChIInChI=1S/C21H28O5/c1-6-12(2)11-16(22)24-15-10-13(3)8-7-9-21(5)19(26-21)18-17(15)14(4)20(23)25-18/h8,11,15,17-19H,4,6-7,9-10H2,1-3,5H3/b12-11+,13-8+/t15-,17-,18+,19+,21-/m1/s1
InChIKeyYJSQLUZICYKYBA-WMKBIWPDSA-N
MW360.45 g/mol
LogP3.64
Rot. Bonds3

About [(1S,2S,4R,7E,10R,11R)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] (E)-3-methylpent-2-enoate

[(1S,2S,4R,7E,10R,11R)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] (E)-3-methylpent-2-enoate (PubChem CID 163049960) has the molecular formula C21H28O5 and a molecular weight of 360.45 g/mol. Its IUPAC name is [(1S,2S,4R,7E,10R,11R)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] (E)-3-methylpent-2-enoate.

Molecular Properties

Compound Name[(1S,2S,4R,7E,10R,11R)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] (E)-3-methylpent-2-enoate
PubChem CID163049960
Molecular FormulaC21H28O5
Molecular Weight360.45 g/mol
Exact Mass360.19
IUPAC Name[(1S,2S,4R,7E,10R,11R)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] (E)-3-methylpent-2-enoate
SMILESC=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C=C(\C)CC)C/C(C)=C/CC[C@@]1(C)O[C@@H]21
InChIInChI=1S/C21H28O5/c1-6-12(2)11-16(22)24-15-10-13(3)8-7-9-21(5)19(26-21)18-17(15)14(4)20(23)25-18/h8,11,15,17-19H,4,6-7,9-10H2,1-3,5H3/b12-11+,13-8+/t15-,17-,18+,19+,21-/m1/s1
InChIKeyYJSQLUZICYKYBA-WMKBIWPDSA-N
XLogP3.64
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

[(4R,7E)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] acetate
CID 154790210
[(1S,4R,7E,11E,14S,15R)-4,8,12-trimethyl-16-methylidene-17-oxo-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11-dien-14-yl] acetate
CID 23424637
[(1R,2R,4S,7E,10S,11R)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate
CID 163074241
[(1S,2S,4R,10S,11R)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] 4-hydroxy-2-(hydroxymethyl)but-2-enoate
CID 71964096
[(1S,2S,4R,7E,9S,10R,11R)-9-hydroxy-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] 3-methylbut-2-enoate
CID 162919419
[(1R,2S,4S,7E,9R,10R,11R)-10-hydroxy-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl] 3-methylbut-2-enoate
CID 162871281
(1S,2R,4R,7E,11E,14S,15R)-14-hydroxy-4,8,12-trimethyl-16-methylidene-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11-dien-17-one
CID 101318122
[(7E)-4-(hydroxymethyl)-8-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] (E)-4-hydroxy-2-methylbut-2-enoate
CID 54601241
[(1S,4S,7Z,10R)-4-(hydroxymethyl)-8-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] (E)-4-hydroxy-2-methylbut-2-enoate
CID 24868424
[(1R,2S,4R,10S,14S,15R)-14-acetyloxy-4,12-dimethyl-16-methylidene-17-oxo-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11-dien-10-yl] acetate
CID 171319333
(10-hydroxy-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl) 2-methylbutanoate
CID 162953695
[(1S,2S,4S,5R,7E,11E,14R,15R)-14-acetyloxy-4,8,12-trimethyl-16-methylidene-17-oxo-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11-dien-5-yl] acetate
CID 16723567

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R,7E,10R,11R)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] (E)-3-methylpent-2-enoate?
The IUPAC name of [(1S,2S,4R,7E,10R,11R)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] (E)-3-methylpent-2-enoate (CID 163049960) is [(1S,2S,4R,7E,10R,11R)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] (E)-3-methylpent-2-enoate.
What is the SMILES notation for [(1S,2S,4R,7E,10R,11R)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] (E)-3-methylpent-2-enoate?
The canonical SMILES for [(1S,2S,4R,7E,10R,11R)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] (E)-3-methylpent-2-enoate is C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C=C(\C)CC)C/C(C)=C/CC[C@@]1(C)O[C@@H]21.
What is the InChIKey of [(1S,2S,4R,7E,10R,11R)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] (E)-3-methylpent-2-enoate?
The InChIKey is YJSQLUZICYKYBA-WMKBIWPDSA-N. The full InChI is InChI=1S/C21H28O5/c1-6-12(2)11-16(22)24-15-10-13(3)8-7-9-21(5)19(26-21)18-17(15)14(4)20(23)25-18/h8,11,15,17-19H,4,6-7,9-10H2,1-3,5H3/b12-11+,13-8+/t15-,17-,18+,19+,21-/m1/s1.
What are the key properties of [(1S,2S,4R,7E,10R,11R)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] (E)-3-methylpent-2-enoate?
[(1S,2S,4R,7E,10R,11R)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] (E)-3-methylpent-2-enoate has a molecular weight of 360.45 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R,7E,10R,11R)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] (E)-3-methylpent-2-enoate is sourced from PubChem (CID 163049960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).