[(2R,3R,6R)-2,6-dimethyl-2-[(1R)-2-[(1R,3S,8R,11S,13R,16Z)-14-oxo-2,7,12-trioxatricyclo[9.7.0.03,8]octadeca-9,16-dien-13-yl]-1-tri(propan-2-yl)silyloxyethyl]oxan-3-yl] acetate

C35H58O8Si — CID 11498272

IUPAC[(2R,3R,6R)-2,6-dimethyl-2-[(1R)-2-[(1R,3S,8R,11S,13R,16Z)-14-oxo-2,7,12-trioxatricyclo[9.7.0.03,8]octadeca-9,16-dien-13-yl]-1-tri(propan-2-yl)silyloxyethyl]oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@@H](C)O[C@@]1(C)[C@@H](C[C@H]1O[C@H]2C=C[C@H]3OCCC[C@@H]3O[C@@H]2C/C=C\CC1=O)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C35H58O8Si/c1-22(2)44(23(3)4,24(5)6)43-34(35(9)33(39-26(8)36)19-16-25(7)42-35)21-32-27(37)13-10-11-14-30-31(41-32)18-17-28-29(40-30)15-12-20-38-28/h10-11,17-18,22-25,28-34H,12-16,19-21H2,1-9H3/b11-10-/t25-,28-,29+,30-,31+,32-,33-,34-,35-/m1/s1
InChIKeyHNBQCEDTYZGCNQ-RDBLDJCGSA-N
MW634.93 g/mol
LogP7.00
Rot. Bonds9

About [(2R,3R,6R)-2,6-dimethyl-2-[(1R)-2-[(1R,3S,8R,11S,13R,16Z)-14-oxo-2,7,12-trioxatricyclo[9.7.0.03,8]octadeca-9,16-dien-13-yl]-1-tri(propan-2-yl)silyloxyethyl]oxan-3-yl] acetate

[(2R,3R,6R)-2,6-dimethyl-2-[(1R)-2-[(1R,3S,8R,11S,13R,16Z)-14-oxo-2,7,12-trioxatricyclo[9.7.0.03,8]octadeca-9,16-dien-13-yl]-1-tri(propan-2-yl)silyloxyethyl]oxan-3-yl] acetate (PubChem CID 11498272) has the molecular formula C35H58O8Si and a molecular weight of 634.93 g/mol. Its IUPAC name is [(2R,3R,6R)-2,6-dimethyl-2-[(1R)-2-[(1R,3S,8R,11S,13R,16Z)-14-oxo-2,7,12-trioxatricyclo[9.7.0.03,8]octadeca-9,16-dien-13-yl]-1-tri(propan-2-yl)silyloxyethyl]oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,6R)-2,6-dimethyl-2-[(1R)-2-[(1R,3S,8R,11S,13R,16Z)-14-oxo-2,7,12-trioxatricyclo[9.7.0.03,8]octadeca-9,16-dien-13-yl]-1-tri(propan-2-yl)silyloxyethyl]oxan-3-yl] acetate
PubChem CID11498272
Molecular FormulaC35H58O8Si
Molecular Weight634.93 g/mol
Exact Mass634.39
IUPAC Name[(2R,3R,6R)-2,6-dimethyl-2-[(1R)-2-[(1R,3S,8R,11S,13R,16Z)-14-oxo-2,7,12-trioxatricyclo[9.7.0.03,8]octadeca-9,16-dien-13-yl]-1-tri(propan-2-yl)silyloxyethyl]oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@@H](C)O[C@@]1(C)[C@@H](C[C@H]1O[C@H]2C=C[C@H]3OCCC[C@@H]3O[C@@H]2C/C=C\CC1=O)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C35H58O8Si/c1-22(2)44(23(3)4,24(5)6)43-34(35(9)33(39-26(8)36)19-16-25(7)42-35)21-32-27(37)13-10-11-14-30-31(41-32)18-17-28-29(40-30)15-12-20-38-28/h10-11,17-18,22-25,28-34H,12-16,19-21H2,1-9H3/b11-10-/t25-,28-,29+,30-,31+,32-,33-,34-,35-/m1/s1
InChIKeyHNBQCEDTYZGCNQ-RDBLDJCGSA-N
XLogP7.00
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.93
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,3R,6R)-2,6-dimethyl-2-[(1R)-2-[(1R,3S,8R,11S,13R,16Z)-14-oxo-2,7,12-trioxatricyclo[9.7.0.03,8]octadeca-9,16-dien-13-yl]-1-tri(propan-2-yl)silyloxyethyl]oxan-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,6R)-2,6-dimethyl-2-[(1R)-2-[(1R,3S,8R,11S,13R,16Z)-14-oxo-2,7,12-trioxatricyclo[9.7.0.03,8]octadeca-9,16-dien-13-yl]-1-tri(propan-2-yl)silyloxyethyl]oxan-3-yl] acetate?
The IUPAC name of [(2R,3R,6R)-2,6-dimethyl-2-[(1R)-2-[(1R,3S,8R,11S,13R,16Z)-14-oxo-2,7,12-trioxatricyclo[9.7.0.03,8]octadeca-9,16-dien-13-yl]-1-tri(propan-2-yl)silyloxyethyl]oxan-3-yl] acetate (CID 11498272) is [(2R,3R,6R)-2,6-dimethyl-2-[(1R)-2-[(1R,3S,8R,11S,13R,16Z)-14-oxo-2,7,12-trioxatricyclo[9.7.0.03,8]octadeca-9,16-dien-13-yl]-1-tri(propan-2-yl)silyloxyethyl]oxan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,6R)-2,6-dimethyl-2-[(1R)-2-[(1R,3S,8R,11S,13R,16Z)-14-oxo-2,7,12-trioxatricyclo[9.7.0.03,8]octadeca-9,16-dien-13-yl]-1-tri(propan-2-yl)silyloxyethyl]oxan-3-yl] acetate?
The canonical SMILES for [(2R,3R,6R)-2,6-dimethyl-2-[(1R)-2-[(1R,3S,8R,11S,13R,16Z)-14-oxo-2,7,12-trioxatricyclo[9.7.0.03,8]octadeca-9,16-dien-13-yl]-1-tri(propan-2-yl)silyloxyethyl]oxan-3-yl] acetate is CC(=O)O[C@@H]1CC[C@@H](C)O[C@@]1(C)[C@@H](C[C@H]1O[C@H]2C=C[C@H]3OCCC[C@@H]3O[C@@H]2C/C=C\CC1=O)O[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of [(2R,3R,6R)-2,6-dimethyl-2-[(1R)-2-[(1R,3S,8R,11S,13R,16Z)-14-oxo-2,7,12-trioxatricyclo[9.7.0.03,8]octadeca-9,16-dien-13-yl]-1-tri(propan-2-yl)silyloxyethyl]oxan-3-yl] acetate?
The InChIKey is HNBQCEDTYZGCNQ-RDBLDJCGSA-N. The full InChI is InChI=1S/C35H58O8Si/c1-22(2)44(23(3)4,24(5)6)43-34(35(9)33(39-26(8)36)19-16-25(7)42-35)21-32-27(37)13-10-11-14-30-31(41-32)18-17-28-29(40-30)15-12-20-38-28/h10-11,17-18,22-25,28-34H,12-16,19-21H2,1-9H3/b11-10-/t25-,28-,29+,30-,31+,32-,33-,34-,35-/m1/s1.
What are the key properties of [(2R,3R,6R)-2,6-dimethyl-2-[(1R)-2-[(1R,3S,8R,11S,13R,16Z)-14-oxo-2,7,12-trioxatricyclo[9.7.0.03,8]octadeca-9,16-dien-13-yl]-1-tri(propan-2-yl)silyloxyethyl]oxan-3-yl] acetate?
[(2R,3R,6R)-2,6-dimethyl-2-[(1R)-2-[(1R,3S,8R,11S,13R,16Z)-14-oxo-2,7,12-trioxatricyclo[9.7.0.03,8]octadeca-9,16-dien-13-yl]-1-tri(propan-2-yl)silyloxyethyl]oxan-3-yl] acetate has a molecular weight of 634.93 g/mol, XLogP of 7.00, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,6R)-2,6-dimethyl-2-[(1R)-2-[(1R,3S,8R,11S,13R,16Z)-14-oxo-2,7,12-trioxatricyclo[9.7.0.03,8]octadeca-9,16-dien-13-yl]-1-tri(propan-2-yl)silyloxyethyl]oxan-3-yl] acetate is sourced from PubChem (CID 11498272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).