[(1S,2S,3R,4R,5R,7S,8R,11S,14E,17S)-5,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-14-en-4-yl] acetate

C22H34O4 — CID 23427140

IUPAC[(1S,2S,3R,4R,5R,7S,8R,11S,14E,17S)-5,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-14-en-4-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H]2[C@@H]3[C@@H](C[C@H]1C)[C@@H](C)CO[C@@]1(C)CC/C=C(/C)C[C@@H]2O[C@@H]31
InChIInChI=1S/C22H34O4/c1-12-7-6-8-22(5)21-18-16(14(3)11-24-22)10-13(2)20(25-15(4)23)19(18)17(9-12)26-21/h7,13-14,16-21H,6,8-11H2,1-5H3/b12-7-/t13-,14+,16+,17+,18+,19+,20-,21+,22+/m1/s1
InChIKeyMDSDQZGJBVBIFN-DDVYNGAOSA-N
MW362.51 g/mol
LogP4.13
Rot. Bonds1

About [(1S,2S,3R,4R,5R,7S,8R,11S,14E,17S)-5,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-14-en-4-yl] acetate

[(1S,2S,3R,4R,5R,7S,8R,11S,14E,17S)-5,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-14-en-4-yl] acetate (PubChem CID 23427140) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is [(1S,2S,3R,4R,5R,7S,8R,11S,14E,17S)-5,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-14-en-4-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,3R,4R,5R,7S,8R,11S,14E,17S)-5,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-14-en-4-yl] acetate
PubChem CID23427140
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name[(1S,2S,3R,4R,5R,7S,8R,11S,14E,17S)-5,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-14-en-4-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H]2[C@@H]3[C@@H](C[C@H]1C)[C@@H](C)CO[C@@]1(C)CC/C=C(/C)C[C@@H]2O[C@@H]31
InChIInChI=1S/C22H34O4/c1-12-7-6-8-22(5)21-18-16(14(3)11-24-22)10-13(2)20(25-15(4)23)19(18)17(9-12)26-21/h7,13-14,16-21H,6,8-11H2,1-5H3/b12-7-/t13-,14+,16+,17+,18+,19+,20-,21+,22+/m1/s1
InChIKeyMDSDQZGJBVBIFN-DDVYNGAOSA-N
XLogP4.13
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,2S,3R,4R,5R,7S,8R,11S,14E,17S)-5,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-14-en-4-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4R,5R,7S,8R,11S,14E,17S)-5,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-14-en-4-yl] acetate?
The IUPAC name of [(1S,2S,3R,4R,5R,7S,8R,11S,14E,17S)-5,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-14-en-4-yl] acetate (CID 23427140) is [(1S,2S,3R,4R,5R,7S,8R,11S,14E,17S)-5,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-14-en-4-yl] acetate.
What is the SMILES notation for [(1S,2S,3R,4R,5R,7S,8R,11S,14E,17S)-5,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-14-en-4-yl] acetate?
The canonical SMILES for [(1S,2S,3R,4R,5R,7S,8R,11S,14E,17S)-5,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-14-en-4-yl] acetate is CC(=O)O[C@H]1[C@@H]2[C@@H]3[C@@H](C[C@H]1C)[C@@H](C)CO[C@@]1(C)CC/C=C(/C)C[C@@H]2O[C@@H]31.
What is the InChIKey of [(1S,2S,3R,4R,5R,7S,8R,11S,14E,17S)-5,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-14-en-4-yl] acetate?
The InChIKey is MDSDQZGJBVBIFN-DDVYNGAOSA-N. The full InChI is InChI=1S/C22H34O4/c1-12-7-6-8-22(5)21-18-16(14(3)11-24-22)10-13(2)20(25-15(4)23)19(18)17(9-12)26-21/h7,13-14,16-21H,6,8-11H2,1-5H3/b12-7-/t13-,14+,16+,17+,18+,19+,20-,21+,22+/m1/s1.
What are the key properties of [(1S,2S,3R,4R,5R,7S,8R,11S,14E,17S)-5,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-14-en-4-yl] acetate?
[(1S,2S,3R,4R,5R,7S,8R,11S,14E,17S)-5,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-14-en-4-yl] acetate has a molecular weight of 362.51 g/mol, XLogP of 4.13, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4R,5R,7S,8R,11S,14E,17S)-5,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-14-en-4-yl] acetate is sourced from PubChem (CID 23427140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).