[(1S,2R,3R,5R,9R,10R,11S)-10-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-2-yl] (E)-2-methylbut-2-enoate

C20H28O6 — CID 154495912

IUPAC[(1S,2R,3R,5R,9R,10R,11S)-10-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-2-yl] (E)-2-methylbut-2-enoate
SMILESC=C1C(=O)O[C@@H]2[C@H](O)[C@H](C)CCC[C@@]3(C)O[C@@H]3[C@H](OC(=O)/C(C)=C/C)[C@@H]12
InChIInChI=1S/C20H28O6/c1-6-10(2)18(22)25-16-13-12(4)19(23)24-15(13)14(21)11(3)8-7-9-20(5)17(16)26-20/h6,11,13-17,21H,4,7-9H2,1-3,5H3/b10-6+/t11-,13+,14-,15+,16-,17-,20-/m1/s1
InChIKeyZMXFZZOCUKHAFO-ZRFLZQPUSA-N
MW364.44 g/mol
LogP2.30
Rot. Bonds2

About [(1S,2R,3R,5R,9R,10R,11S)-10-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-2-yl] (E)-2-methylbut-2-enoate

[(1S,2R,3R,5R,9R,10R,11S)-10-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-2-yl] (E)-2-methylbut-2-enoate (PubChem CID 154495912) has the molecular formula C20H28O6 and a molecular weight of 364.44 g/mol. Its IUPAC name is [(1S,2R,3R,5R,9R,10R,11S)-10-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-2-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1S,2R,3R,5R,9R,10R,11S)-10-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-2-yl] (E)-2-methylbut-2-enoate
PubChem CID154495912
Molecular FormulaC20H28O6
Molecular Weight364.44 g/mol
Exact Mass364.19
IUPAC Name[(1S,2R,3R,5R,9R,10R,11S)-10-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-2-yl] (E)-2-methylbut-2-enoate
SMILESC=C1C(=O)O[C@@H]2[C@H](O)[C@H](C)CCC[C@@]3(C)O[C@@H]3[C@H](OC(=O)/C(C)=C/C)[C@@H]12
InChIInChI=1S/C20H28O6/c1-6-10(2)18(22)25-16-13-12(4)19(23)24-15(13)14(21)11(3)8-7-9-20(5)17(16)26-20/h6,11,13-17,21H,4,7-9H2,1-3,5H3/b10-6+/t11-,13+,14-,15+,16-,17-,20-/m1/s1
InChIKeyZMXFZZOCUKHAFO-ZRFLZQPUSA-N
XLogP2.30
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,2R,3R,5R,9R,10R,11S)-10-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-2-yl] (E)-2-methylbut-2-enoate with MolForge

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Related Compounds

[(1R,2R,3R,5R,9R,10R,11R)-2-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-10-yl] 3-methylbut-2-enoate
CID 162944494
[(1S,2S,4R,6S,7R,9R,11S,12R)-6-hydroxy-4,9-dimethyl-13-methylidene-14-oxo-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadecan-11-yl] (Z)-2-methylbut-2-enoate
CID 163081756
methyl (1S,2S,4R,7E,9R,10S,11R)-9-acetyloxy-4-methyl-10-[(E)-2-methylbut-2-enoyl]oxy-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate
CID 162931376
[(3aS,4S,5R,6S,6aR,9S,9aS,9bS)-6-formyl-4,9-dihydroxy-9-methyl-3-methylidene-2-oxo-4,5,6,6a,7,8,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-5-yl] (Z)-2-methylbut-2-enoate
CID 100984364
[(3aR,4R,5S,5aS,6S,8R,8aS,9R,9aS)-4,8,9-trihydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] (Z)-2-methylbut-2-enoate
CID 14137163
[(1R,2S,3S,6S,7R,8S,9S,13S)-3,6-dihydroxy-2,6-dimethyl-10-methylidene-8-(2-methylprop-2-enoyloxy)-11-oxo-12-oxatricyclo[7.3.1.02,7]tridecan-13-yl] (E)-2-methylbut-2-enoate
CID 23583542
[(3aR,4R,5R,6R,10R,11R,11aS)-4,10-dihydroxy-6,10-dimethyl-3-methylidene-5-(2-methylpropanoyloxy)-2,9-dioxo-3a,4,5,6,7,8,11,11a-octahydrocyclodeca[b]furan-11-yl] (Z)-2-methylbut-2-enoate
CID 162952266
[(1R,2S,6R,7R,10R,11S,12R,14R)-1,11-dihydroxy-14-methyl-5,9-dimethylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] (Z)-2-methylbut-2-enoate
CID 5281464
dimethyl (3aR,4R,9R,9aS)-5,9-dimethyl-4-[(E)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-4,4a,6,7,8,8a,9,9a-octahydro-3aH-benzo[f][1]benzofuran-5,8-dicarboxylate
CID 23272035
[(1R,2S,3S,6S,7R,8S,9S,13S)-3,6-dihydroxy-2,6,7-trimethyl-10-methylidene-8-(2-methylpropanoyloxy)-11-oxo-12-oxatricyclo[7.3.1.02,7]tridecan-13-yl] (E)-2-methylbut-2-enoate
CID 146116175
[(1S,2S,6R,7R,9R,10S,11S,12R,14S)-9-(chloromethyl)-9,11-dihydroxy-14-methyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] (E)-2-methylbut-2-enoate
CID 11361957
[(1S,2S,6R,7R,9R,10S,11S,12R,14S)-11-hydroxy-14-methyl-5-methylidene-4-oxospiro[3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecane-9,2'-oxirane]-7-yl] (E)-2-methylbut-2-enoate
CID 102059817

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,5R,9R,10R,11S)-10-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-2-yl] (E)-2-methylbut-2-enoate?
The IUPAC name of [(1S,2R,3R,5R,9R,10R,11S)-10-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-2-yl] (E)-2-methylbut-2-enoate (CID 154495912) is [(1S,2R,3R,5R,9R,10R,11S)-10-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-2-yl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [(1S,2R,3R,5R,9R,10R,11S)-10-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-2-yl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [(1S,2R,3R,5R,9R,10R,11S)-10-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-2-yl] (E)-2-methylbut-2-enoate is C=C1C(=O)O[C@@H]2[C@H](O)[C@H](C)CCC[C@@]3(C)O[C@@H]3[C@H](OC(=O)/C(C)=C/C)[C@@H]12.
What is the InChIKey of [(1S,2R,3R,5R,9R,10R,11S)-10-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-2-yl] (E)-2-methylbut-2-enoate?
The InChIKey is ZMXFZZOCUKHAFO-ZRFLZQPUSA-N. The full InChI is InChI=1S/C20H28O6/c1-6-10(2)18(22)25-16-13-12(4)19(23)24-15(13)14(21)11(3)8-7-9-20(5)17(16)26-20/h6,11,13-17,21H,4,7-9H2,1-3,5H3/b10-6+/t11-,13+,14-,15+,16-,17-,20-/m1/s1.
What are the key properties of [(1S,2R,3R,5R,9R,10R,11S)-10-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-2-yl] (E)-2-methylbut-2-enoate?
[(1S,2R,3R,5R,9R,10R,11S)-10-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-2-yl] (E)-2-methylbut-2-enoate has a molecular weight of 364.44 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,5R,9R,10R,11S)-10-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-2-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 154495912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).