[(1R,2S,4R,6R,8R,9E,11S)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-2-methylbut-2-enoate

C20H26O6 — CID 163080154

IUPAC[(1R,2S,4R,6R,8R,9E,11S)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-2-methylbut-2-enoate
SMILESC=C1C(=O)O[C@H]2/C=C(\C)[C@H](O)C[C@H]3O[C@]3(C)C[C@H](OC(=O)/C(C)=C/C)[C@@H]12
InChIInChI=1S/C20H26O6/c1-6-10(2)18(22)25-15-9-20(5)16(26-20)8-13(21)11(3)7-14-17(15)12(4)19(23)24-14/h6-7,13-17,21H,4,8-9H2,1-3,5H3/b10-6+,11-7+/t13-,14+,15+,16-,17+,20-/m1/s1
InChIKeyDZTWAOVNNLDWNH-ZMUFRNCFSA-N
MW362.42 g/mol
LogP2.22
Rot. Bonds2

About [(1R,2S,4R,6R,8R,9E,11S)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-2-methylbut-2-enoate

[(1R,2S,4R,6R,8R,9E,11S)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-2-methylbut-2-enoate (PubChem CID 163080154) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is [(1R,2S,4R,6R,8R,9E,11S)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1R,2S,4R,6R,8R,9E,11S)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-2-methylbut-2-enoate
PubChem CID163080154
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Name[(1R,2S,4R,6R,8R,9E,11S)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-2-methylbut-2-enoate
SMILESC=C1C(=O)O[C@H]2/C=C(\C)[C@H](O)C[C@H]3O[C@]3(C)C[C@H](OC(=O)/C(C)=C/C)[C@@H]12
InChIInChI=1S/C20H26O6/c1-6-10(2)18(22)25-15-9-20(5)16(26-20)8-13(21)11(3)7-14-17(15)12(4)19(23)24-14/h6-7,13-17,21H,4,8-9H2,1-3,5H3/b10-6+,11-7+/t13-,14+,15+,16-,17+,20-/m1/s1
InChIKeyDZTWAOVNNLDWNH-ZMUFRNCFSA-N
XLogP2.22
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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,2S,4R,6R,8R,9E,11S)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-2-methylbut-2-enoate with MolForge

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Related Compounds

(8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl) 2-methylbut-2-enoate
CID 3478765
[(1R,2R,4S,6R,8R,11S)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-2-methylbut-2-enoate
CID 163080161
[(1R,2R,4R,6R,8S,9Z,11R)-8-acetyloxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-2-methylbut-2-enoate
CID 162930146
[(1R,2R,4S,6R,8S,11S)-9-(acetyloxymethyl)-8-hydroxy-4-methyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-2-methylbut-2-enoate
CID 162968636
[(1R,2R,4S,6R,8S,9E,11R)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate
CID 162994933
[(1R,2R,4S,6R,8S,9Z,11R)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (2R,3S)-2,3-dimethyloxirane-2-carboxylate
CID 163188541
[(3aS,4R,7R,9S,10Z,11aS)-7,9-dihydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate
CID 162907375
[(3aR,4R,7S,9S,10Z,11aS)-7,9-dihydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 162907379
[(1R,2R,4R,6R,8S,9Z,11R)-8-acetyloxy-9-(hydroxymethyl)-4-methyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (Z)-2-methylbut-2-enoate
CID 14191789
[(1R,2R,4R,8R,11Z,13R)-4,6,6,11-tetramethyl-16-methylidene-10,15-dioxo-5,7,14-trioxatricyclo[11.3.0.04,8]hexadec-11-en-2-yl] (E)-2-methylbut-2-enoate
CID 92970923
(8-acetyloxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl) 4-hydroxy-2-methylbut-2-enoate
CID 162900111
[(1R,2Z,4S,8R,9R,11R,12S)-1,12-dihydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (Z)-2-methylbut-2-enoate
CID 163099940

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R,6R,8R,9E,11S)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-2-methylbut-2-enoate?
The IUPAC name of [(1R,2S,4R,6R,8R,9E,11S)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-2-methylbut-2-enoate (CID 163080154) is [(1R,2S,4R,6R,8R,9E,11S)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [(1R,2S,4R,6R,8R,9E,11S)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [(1R,2S,4R,6R,8R,9E,11S)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-2-methylbut-2-enoate is C=C1C(=O)O[C@H]2/C=C(\C)[C@H](O)C[C@H]3O[C@]3(C)C[C@H](OC(=O)/C(C)=C/C)[C@@H]12.
What is the InChIKey of [(1R,2S,4R,6R,8R,9E,11S)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-2-methylbut-2-enoate?
The InChIKey is DZTWAOVNNLDWNH-ZMUFRNCFSA-N. The full InChI is InChI=1S/C20H26O6/c1-6-10(2)18(22)25-15-9-20(5)16(26-20)8-13(21)11(3)7-14-17(15)12(4)19(23)24-14/h6-7,13-17,21H,4,8-9H2,1-3,5H3/b10-6+,11-7+/t13-,14+,15+,16-,17+,20-/m1/s1.
What are the key properties of [(1R,2S,4R,6R,8R,9E,11S)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-2-methylbut-2-enoate?
[(1R,2S,4R,6R,8R,9E,11S)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-2-methylbut-2-enoate has a molecular weight of 362.42 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R,6R,8R,9E,11S)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 163080154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).