[(2R,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxy-6-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl] acetate

C33H46Cl3NO7Si — CID 11343004

IUPAC[(2R,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxy-6-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl] acetate
SMILES[H]/N=C(/O[C@H]1O[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OC(C)=O)C(Cl)(Cl)Cl
InChIInChI=1S/C33H46Cl3NO7Si/c1-21(2)45(22(3)4,23(5)6)41-20-27-28(39-18-25-14-10-8-11-15-25)29(40-19-26-16-12-9-13-17-26)30(42-24(7)38)31(43-27)44-32(37)33(34,35)36/h8-17,21-23,27-31,37H,18-20H2,1-7H3/b37-32+/t27-,28-,29+,30+,31-/m1/s1
InChIKeyPBHICSIJQZGEPN-YWPIKXLISA-N
MW703.18 g/mol
LogP8.37
Rot. Bonds14

About [(2R,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxy-6-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl] acetate

[(2R,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxy-6-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl] acetate (PubChem CID 11343004) has the molecular formula C33H46Cl3NO7Si and a molecular weight of 703.18 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxy-6-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxy-6-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl] acetate
PubChem CID11343004
Molecular FormulaC33H46Cl3NO7Si
Molecular Weight703.18 g/mol
Exact Mass701.21
IUPAC Name[(2R,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxy-6-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl] acetate
SMILES[H]/N=C(/O[C@H]1O[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OC(C)=O)C(Cl)(Cl)Cl
InChIInChI=1S/C33H46Cl3NO7Si/c1-21(2)45(22(3)4,23(5)6)41-20-27-28(39-18-25-14-10-8-11-15-25)29(40-19-26-16-12-9-13-17-26)30(42-24(7)38)31(43-27)44-32(37)33(34,35)36/h8-17,21-23,27-31,37H,18-20H2,1-7H3/b37-32+/t27-,28-,29+,30+,31-/m1/s1
InChIKeyPBHICSIJQZGEPN-YWPIKXLISA-N
XLogP8.37
TPSA96.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.18
LogP ≤ 58.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxy-6-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl] acetate?
The IUPAC name of [(2R,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxy-6-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl] acetate (CID 11343004) is [(2R,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxy-6-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxy-6-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl] acetate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxy-6-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl] acetate is [H]/N=C(/O[C@H]1O[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OC(C)=O)C(Cl)(Cl)Cl.
What is the InChIKey of [(2R,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxy-6-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl] acetate?
The InChIKey is PBHICSIJQZGEPN-YWPIKXLISA-N. The full InChI is InChI=1S/C33H46Cl3NO7Si/c1-21(2)45(22(3)4,23(5)6)41-20-27-28(39-18-25-14-10-8-11-15-25)29(40-19-26-16-12-9-13-17-26)30(42-24(7)38)31(43-27)44-32(37)33(34,35)36/h8-17,21-23,27-31,37H,18-20H2,1-7H3/b37-32+/t27-,28-,29+,30+,31-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxy-6-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl] acetate?
[(2R,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxy-6-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl] acetate has a molecular weight of 703.18 g/mol, XLogP of 8.37, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxy-6-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl] acetate is sourced from PubChem (CID 11343004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).