[(1'R,2S,3'E,5'R,7'S,11'R,12'R,13'S,14'S)-11'-(2-ethylhexanoyloxy)-1'-hydroxy-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] 2-ethylhexanoate

C36H58O7 — CID 118720685

IUPAC[(1'R,2S,3'E,5'R,7'S,11'R,12'R,13'S,14'S)-11'-(2-ethylhexanoyloxy)-1'-hydroxy-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)O[C@@H]1[C@@H]2[C@@H](OC(=O)C(CC)CCCC)[C@]3(CC[C@H]4[C@@H](/C=C(\C)C(=O)[C@@]2(O)C[C@@H]1C)C4(C)C)CO3
InChIInChI=1S/C36H58O7/c1-9-13-15-24(11-3)32(38)42-29-23(6)20-36(40)28(29)31(43-33(39)25(12-4)16-14-10-2)35(21-41-35)18-17-26-27(34(26,7)8)19-22(5)30(36)37/h19,23-29,31,40H,9-18,20-21H2,1-8H3/b22-19+/t23-,24?,25?,26-,27+,28+,29-,31+,35-,36+/m0/s1
InChIKeySAKSDRIXUAXTNG-SLPNQUJTSA-N
MW602.85 g/mol
LogP6.98
Rot. Bonds12

About [(1'R,2S,3'E,5'R,7'S,11'R,12'R,13'S,14'S)-11'-(2-ethylhexanoyloxy)-1'-hydroxy-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] 2-ethylhexanoate

[(1'R,2S,3'E,5'R,7'S,11'R,12'R,13'S,14'S)-11'-(2-ethylhexanoyloxy)-1'-hydroxy-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] 2-ethylhexanoate (PubChem CID 118720685) has the molecular formula C36H58O7 and a molecular weight of 602.85 g/mol. Its IUPAC name is [(1'R,2S,3'E,5'R,7'S,11'R,12'R,13'S,14'S)-11'-(2-ethylhexanoyloxy)-1'-hydroxy-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] 2-ethylhexanoate.

Molecular Properties

Compound Name[(1'R,2S,3'E,5'R,7'S,11'R,12'R,13'S,14'S)-11'-(2-ethylhexanoyloxy)-1'-hydroxy-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] 2-ethylhexanoate
PubChem CID118720685
Molecular FormulaC36H58O7
Molecular Weight602.85 g/mol
Exact Mass602.42
IUPAC Name[(1'R,2S,3'E,5'R,7'S,11'R,12'R,13'S,14'S)-11'-(2-ethylhexanoyloxy)-1'-hydroxy-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)O[C@@H]1[C@@H]2[C@@H](OC(=O)C(CC)CCCC)[C@]3(CC[C@H]4[C@@H](/C=C(\C)C(=O)[C@@]2(O)C[C@@H]1C)C4(C)C)CO3
InChIInChI=1S/C36H58O7/c1-9-13-15-24(11-3)32(38)42-29-23(6)20-36(40)28(29)31(43-33(39)25(12-4)16-14-10-2)35(21-41-35)18-17-26-27(34(26,7)8)19-22(5)30(36)37/h19,23-29,31,40H,9-18,20-21H2,1-8H3/b22-19+/t23-,24?,25?,26-,27+,28+,29-,31+,35-,36+/m0/s1
InChIKeySAKSDRIXUAXTNG-SLPNQUJTSA-N
XLogP6.98
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.85
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1'R,2S,3'E,5'R,7'S,11'R,12'R,13'S,14'S)-11'-(2-ethylhexanoyloxy)-1'-hydroxy-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] 2-ethylhexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1'R,2S,3'E,5'R,7'S,11'R,12'R,13'S,14'S)-11'-(2-ethylhexanoyloxy)-1'-hydroxy-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] 2-ethylhexanoate?
The IUPAC name of [(1'R,2S,3'E,5'R,7'S,11'R,12'R,13'S,14'S)-11'-(2-ethylhexanoyloxy)-1'-hydroxy-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] 2-ethylhexanoate (CID 118720685) is [(1'R,2S,3'E,5'R,7'S,11'R,12'R,13'S,14'S)-11'-(2-ethylhexanoyloxy)-1'-hydroxy-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] 2-ethylhexanoate.
What is the SMILES notation for [(1'R,2S,3'E,5'R,7'S,11'R,12'R,13'S,14'S)-11'-(2-ethylhexanoyloxy)-1'-hydroxy-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] 2-ethylhexanoate?
The canonical SMILES for [(1'R,2S,3'E,5'R,7'S,11'R,12'R,13'S,14'S)-11'-(2-ethylhexanoyloxy)-1'-hydroxy-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] 2-ethylhexanoate is CCCCC(CC)C(=O)O[C@@H]1[C@@H]2[C@@H](OC(=O)C(CC)CCCC)[C@]3(CC[C@H]4[C@@H](/C=C(\C)C(=O)[C@@]2(O)C[C@@H]1C)C4(C)C)CO3.
What is the InChIKey of [(1'R,2S,3'E,5'R,7'S,11'R,12'R,13'S,14'S)-11'-(2-ethylhexanoyloxy)-1'-hydroxy-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] 2-ethylhexanoate?
The InChIKey is SAKSDRIXUAXTNG-SLPNQUJTSA-N. The full InChI is InChI=1S/C36H58O7/c1-9-13-15-24(11-3)32(38)42-29-23(6)20-36(40)28(29)31(43-33(39)25(12-4)16-14-10-2)35(21-41-35)18-17-26-27(34(26,7)8)19-22(5)30(36)37/h19,23-29,31,40H,9-18,20-21H2,1-8H3/b22-19+/t23-,24?,25?,26-,27+,28+,29-,31+,35-,36+/m0/s1.
What are the key properties of [(1'R,2S,3'E,5'R,7'S,11'R,12'R,13'S,14'S)-11'-(2-ethylhexanoyloxy)-1'-hydroxy-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] 2-ethylhexanoate?
[(1'R,2S,3'E,5'R,7'S,11'R,12'R,13'S,14'S)-11'-(2-ethylhexanoyloxy)-1'-hydroxy-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] 2-ethylhexanoate has a molecular weight of 602.85 g/mol, XLogP of 6.98, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1'R,2S,3'E,5'R,7'S,11'R,12'R,13'S,14'S)-11'-(2-ethylhexanoyloxy)-1'-hydroxy-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] 2-ethylhexanoate is sourced from PubChem (CID 118720685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).