[4,5-diacetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate

C30H36Cl3NO9Si — CID 72968881

IUPAC[4,5-diacetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
SMILES[H]/N=C(/OC1OC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O)C(Cl)(Cl)Cl
InChIInChI=1S/C30H36Cl3NO9Si/c1-18(35)39-24-23(42-27(43-28(34)30(31,32)33)26(41-20(3)37)25(24)40-19(2)36)17-38-44(29(4,5)6,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-16,23-27,34H,17H2,1-6H3/b34-28+
InChIKeyKQDWHZHQFXBDSS-CDSHQWRTSA-N
MW689.06 g/mol
LogP4.45
Rot. Bonds9

About [4,5-diacetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate

[4,5-diacetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate (PubChem CID 72968881) has the molecular formula C30H36Cl3NO9Si and a molecular weight of 689.06 g/mol. Its IUPAC name is [4,5-diacetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[4,5-diacetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
PubChem CID72968881
Molecular FormulaC30H36Cl3NO9Si
Molecular Weight689.06 g/mol
Exact Mass687.12
IUPAC Name[4,5-diacetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
SMILES[H]/N=C(/OC1OC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O)C(Cl)(Cl)Cl
InChIInChI=1S/C30H36Cl3NO9Si/c1-18(35)39-24-23(42-27(43-28(34)30(31,32)33)26(41-20(3)37)25(24)40-19(2)36)17-38-44(29(4,5)6,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-16,23-27,34H,17H2,1-6H3/b34-28+
InChIKeyKQDWHZHQFXBDSS-CDSHQWRTSA-N
XLogP4.45
TPSA130.44 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500689.06
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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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Related Compounds

TBDPS(-6)Gal2Ac3Ac4Ac(a)-O-C(NH)CCl3
CID 11456707
Oxane, 3,4,5-triacetoxy-2-(tert-butyl)diphenylsiloxymethyl-6-methoxy-
CID 617728
Methyl 2,3,4-tri-O-acetyl-6-O-tert-butyldiphenylsilyl-A-D-glucopyranoside
CID 2795280
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[tert-butyl(diphenyl)silyl]oxy-2-methoxybutan-2-yl]oxyoxan-2-yl]methyl acetate
CID 14752043
Cl3CC(NH)(-2)Glc-O-TBDPS
CID 90945674
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]oxan-2-yl]methyl acetate
CID 140806682
[(2R,3R,4S,6R)-3,4,5-triacetyloxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]oxan-2-yl]methyl acetate
CID 153699542
[(2R,4S,5S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate;[(2S,4S,5S)-6-ethyl-4,5-dimethyl-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate;[(2R,4S,5S)-6-ethyl-2-(2-hydroxyethoxy)-4,5-dimethyloxan-3-yl] acetate
CID 158543323
[(3R,4S,6S)-3,4,5-triacetyloxy-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]oxyoxan-2-yl]methyl acetate
CID 170518361
TBDPS(-4)Asc(a)-O-C(NH)CCl3
CID 173903872
[(2R,3S,4R,5S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]-4,5-dihydroxyoxan-3-yl] carbamate
CID 177341722
[(3aS,4S,6R,7R,7aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] carbamate
CID 177341738

Frequently Asked Questions

What is the IUPAC name of [4,5-diacetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate?
The IUPAC name of [4,5-diacetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate (CID 72968881) is [4,5-diacetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate.
What is the SMILES notation for [4,5-diacetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate?
The canonical SMILES for [4,5-diacetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate is [H]/N=C(/OC1OC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O)C(Cl)(Cl)Cl.
What is the InChIKey of [4,5-diacetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate?
The InChIKey is KQDWHZHQFXBDSS-CDSHQWRTSA-N. The full InChI is InChI=1S/C30H36Cl3NO9Si/c1-18(35)39-24-23(42-27(43-28(34)30(31,32)33)26(41-20(3)37)25(24)40-19(2)36)17-38-44(29(4,5)6,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-16,23-27,34H,17H2,1-6H3/b34-28+.
What are the key properties of [4,5-diacetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate?
[4,5-diacetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate has a molecular weight of 689.06 g/mol, XLogP of 4.45, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-diacetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate is sourced from PubChem (CID 72968881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).